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PUBCHEM-ZINC01293345

 MMsINC code: MMs02796174
Type: Neutral
Formula: C16H10N4O2
SMILES:   OC(=O)c1cc2ncnc(-n3c4c(nc3)cccc4)c2cc1
InChI:   InChI=1/C16H10N4O2/c21-16(22)10-5-6-11-13(7-10)17-8-18-15(11)20-9-19-12-3-1-2-4-14(12)20/h1-9H,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.282 g/mol  logS: -4.55265  SlogP: 2.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576718  Sterimol/B1: 2.53518  Sterimol/B2: 3.28736  Sterimol/B3: 4.34077
  Sterimol/B4: 6.06745  Sterimol/L: 15.2719 
 
 Surface and Volume Properties
  Accessible surface: 495.401  Positive charged surface: 281.344  Negative charged surface: 208.416  Volume: 260.125
  Hydrophobic surface: 303.576  Hydrophilic surface: 191.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02796175
PUBCHEM-ZINC01293345