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NCID-ZINC01608889

 MMsINC code: MMs02260247
Type: Neutral
Formula: C11H11N5O
SMILES:   o1cccc1CNc1ncnc2ncn(c12)C
InChI:   InChI=1/C11H11N5O/c1-16-7-15-11-9(16)10(13-6-14-11)12-5-8-3-2-4-17-8/h2-4,6-7H,5H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=12.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.243 g/mol  logS: -2.99314  SlogP: 2.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574698  Sterimol/B1: 2.42448  Sterimol/B2: 3.01692  Sterimol/B3: 3.39946
  Sterimol/B4: 7.57199  Sterimol/L: 12.8953 
 
 Surface and Volume Properties
  Accessible surface: 443.781  Positive charged surface: 303.135  Negative charged surface: 140.646  Volume: 212.25
  Hydrophobic surface: 319.979  Hydrophilic surface: 123.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.