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PUBCHEM-ZINC05563695

 MMsINC code: MMs03307938
Type: Neutral
Formula: C18H21N6O4+
SMILES:   Oc1ccc(cc1)/C(=N/NC(=O)C[n+]1c2c([nH]c1)N(C)C(=O)N(C)C2=O)/C
C
InChI:   InChI=1/C18H20N6O4/c1-4-13(11-5-7-12(25)8-6-11)20-21-14(26)9-24-10-19-16-15(24)17(27)23(3)18(28)22(16)2/h5-8,10H,4,9H2,1-3H3,(H2,20,21,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.404 g/mol  logS: -2.98963  SlogP: 0.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128524  Sterimol/B1: 2.2593  Sterimol/B2: 2.43092  Sterimol/B3: 7.01529
  Sterimol/B4: 7.85208  Sterimol/L: 17.0336 
 
 Surface and Volume Properties
  Accessible surface: 653.463  Positive charged surface: 472.986  Negative charged surface: 180.478  Volume: 349.5
  Hydrophobic surface: 408.376  Hydrophilic surface: 245.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules: no related molecules available.