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ASINEX-ZINC01413612

 MMsINC code: MMs00253804
Type: Neutral
Formula: C10H11N7
SMILES:   n12ncnc1C=C(N=C2n1nc(cc1C)C)N
InChI:   InChI=1/C10H11N7/c1-6-3-7(2)16(15-6)10-14-8(11)4-9-12-5-13-17(9)10/h3-5H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=61.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.247 g/mol  logS: -1.43951  SlogP: 0.11454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144365  Sterimol/B1: 2.51227  Sterimol/B2: 2.5184  Sterimol/B3: 5.11231
  Sterimol/B4: 5.85731  Sterimol/L: 12.3347 
 
 Surface and Volume Properties
  Accessible surface: 434.435  Positive charged surface: 296.84  Negative charged surface: 137.595  Volume: 212.25
  Hydrophobic surface: 261.755  Hydrophilic surface: 172.68
 
 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.