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NCID-ZINC04826237

 MMsINC code: MMs02410591
Type: Neutral
Formula: C12H11N5O
SMILES:   O=C1NC=Nc2n(cnc12)Cc1ccc(N)cc1
InChI:   InChI=1/C12H11N5O/c13-9-3-1-8(2-4-9)5-17-7-16-10-11(17)14-6-15-12(10)18/h1-4,6-7H,5,13H2,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=52.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -2.53892  SlogP: 1.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11645  Sterimol/B1: 3.33848  Sterimol/B2: 3.74565  Sterimol/B3: 3.77123
  Sterimol/B4: 5.58835  Sterimol/L: 12.9277 
 
 Surface and Volume Properties
  Accessible surface: 437.155  Positive charged surface: 297.667  Negative charged surface: 139.488  Volume: 221.875
  Hydrophobic surface: 232.229  Hydrophilic surface: 204.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.