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PUBCHEM-ZINC04772352

 MMsINC code: MMs03168772
Type: Neutral
Formula: C14H10N4O2
SMILES:   OC(=O)c1ccc(N=Nc2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C14H10N4O2/c19-13(20)9-5-7-10(8-6-9)17-18-14-15-11-3-1-2-4-12(11)16-14/h1-8H,(H,15,16)(H,19,20)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -4.26852  SlogP: 3.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.76961e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10379  Sterimol/B3: 3.41097
  Sterimol/B4: 4.47518  Sterimol/L: 17.5347 
 
 Surface and Volume Properties
  Accessible surface: 505.342  Positive charged surface: 271.726  Negative charged surface: 233.616  Volume: 241.5
  Hydrophobic surface: 340.404  Hydrophilic surface: 164.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03168773
PUBCHEM-ZINC04772352