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NCID-ZINC01697327

 MMsINC code: MMs02327933
Type: Neutral
Formula: C13H11N5O2
SMILES:   OC(=O)c1ccc(cc1)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H11N5O2/c14-11-10-12(16-6-15-11)18(7-17-10)5-8-1-3-9(4-2-8)13(19)20/h1-4,6-7H,5H2,(H,19,20)(H2,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.264 g/mol  logS: -3.13539  SlogP: 1.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127087  Sterimol/B1: 2.90389  Sterimol/B2: 3.60521  Sterimol/B3: 3.91595
  Sterimol/B4: 6.1323  Sterimol/L: 13.9701 
 
 Surface and Volume Properties
  Accessible surface: 468.007  Positive charged surface: 320.108  Negative charged surface: 147.899  Volume: 239.375
  Hydrophobic surface: 213.04  Hydrophilic surface: 254.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02327934
NCID-ZINC01697327