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PUBCHEM-ZINC06208939

 MMsINC code: MMs03616146
Type: Neutral
Formula: C20H21N7O2+2
SMILES:   O=C1NC(=O)N(c2[nH]c3[n+](c12)cc(n3CCC[n+]1cc[nH]c1)-c1ccccc1
)C
InChI:   InChI=1/C20H19N7O2/c1-24-17-16(18(28)23-20(24)29)27-12-15(14-6-3-2-4-7-14)26(19(27)22-17)10-5-9-25-11-8-21-13-25/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,28,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.435 g/mol  logS: -4.32195  SlogP: 1.7602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675179  Sterimol/B1: 2.9778  Sterimol/B2: 4.15969  Sterimol/B3: 4.2543
  Sterimol/B4: 10.1102  Sterimol/L: 15.3356 
 
 Surface and Volume Properties
  Accessible surface: 631.604  Positive charged surface: 490.504  Negative charged surface: 141.099  Volume: 361.875
  Hydrophobic surface: 345.663  Hydrophilic surface: 285.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.