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PUBCHEM-ZINC06024575

 MMsINC code: MMs03499540
Type: Neutral
Formula: C16H14N4O3
SMILES:   Oc1c2c(cccc2)c(N=Nc2nc[nH]c2C(OCC)=O)cc1
InChI:   InChI=1/C16H14N4O3/c1-2-23-16(22)14-15(18-9-17-14)20-19-12-7-8-13(21)11-6-4-3-5-10(11)12/h3-9,21H,2H2,1H3,(H,17,18)/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.313 g/mol  logS: -4.57095  SlogP: 3.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00535554  Sterimol/B1: 2.38728  Sterimol/B2: 2.40023  Sterimol/B3: 3.75175
  Sterimol/B4: 7.17567  Sterimol/L: 17.3387 
 
 Surface and Volume Properties
  Accessible surface: 560.102  Positive charged surface: 358.417  Negative charged surface: 191.836  Volume: 284.625
  Hydrophobic surface: 403.697  Hydrophilic surface: 156.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.