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IFLAB-ZINC04317655

 MMsINC code: MMs02040754
Type: Neutral
Formula: C10H9N5O
SMILES:   o1cccc1CNc1ncnc2[nH]ncc12
InChI:   InChI=1/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-5-14-15-10(8)13-6-12-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=33.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.216 g/mol  logS: -2.96215  SlogP: 1.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496791  Sterimol/B1: 2.99536  Sterimol/B2: 3.50297  Sterimol/B3: 3.79415
  Sterimol/B4: 5.10645  Sterimol/L: 13.355 
 
 Surface and Volume Properties
  Accessible surface: 419.591  Positive charged surface: 271.959  Negative charged surface: 142.83  Volume: 193.625
  Hydrophobic surface: 261.837  Hydrophilic surface: 157.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.