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ASINEX-ZINC00266105

 MMsINC code: MMs00103067
Type: Neutral
Formula: C12H12N4O2
SMILES:   O(C(=O)CN1c2c(-n3nc(nc13)C)cccc2)C
InChI:   InChI=1/C12H12N4O2/c1-8-13-12-15(7-11(17)18-2)9-5-3-4-6-10(9)16(12)14-8/h3-6H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=99.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.80922  SlogP: 1.20022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0909384  Sterimol/B1: 2.36437  Sterimol/B2: 2.73996  Sterimol/B3: 3.48278
  Sterimol/B4: 9.34828  Sterimol/L: 12.5848 
 
 Surface and Volume Properties
  Accessible surface: 471.125  Positive charged surface: 304.453  Negative charged surface: 166.672  Volume: 226.25
  Hydrophobic surface: 370.54  Hydrophilic surface: 100.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.