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PUBCHEM-ZINC05783639

 MMsINC code: MMs03384390
Type: Neutral
Formula: C18H20N6O4
SMILES:   O=C(N=NC(=O)NCCCC)c1ncnc(c1)\C=C\c1cc(N(O)O)ccc1
InChI:   InChI=1/C18H20N6O4/c1-2-3-9-19-18(26)23-22-17(25)16-11-14(20-12-21-16)8-7-13-5-4-6-15(10-13)24(27)28/h4-8,10-12,27-28H,2-3,9H2,1H3,(H,19,26)/b8-7+,23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.396 g/mol  logS: -3.84154  SlogP: 3.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00256914  Sterimol/B1: 2.37568  Sterimol/B2: 2.37615  Sterimol/B3: 4.20008
  Sterimol/B4: 5.57877  Sterimol/L: 26.2678 
 
 Surface and Volume Properties
  Accessible surface: 715.58  Positive charged surface: 440.368  Negative charged surface: 275.212  Volume: 356.75
  Hydrophobic surface: 401.639  Hydrophilic surface: 313.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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.