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NCID-ZINC04430872

 MMsINC code: MMs02388680
Type: Neutral
Formula: C11H9N5O
SMILES:   O(Cc1ccccc1)c1ncnc2n[nH]nc12
InChI:   InChI=1/C11H9N5O/c1-2-4-8(5-3-1)6-17-11-9-10(12-7-13-11)15-16-14-9/h1-5,7H,6H2,(H,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=59.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -2.95356  SlogP: 1.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896777  Sterimol/B1: 3.61711  Sterimol/B2: 3.61935  Sterimol/B3: 3.9005
  Sterimol/B4: 5.16416  Sterimol/L: 13.7318 
 
 Surface and Volume Properties
  Accessible surface: 436.847  Positive charged surface: 267.604  Negative charged surface: 169.243  Volume: 203.875
  Hydrophobic surface: 241.788  Hydrophilic surface: 195.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.