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ASINEX-ZINC00414728

 MMsINC code: MMs00130651
Type: Neutral
Formula: C12H13N5O2
SMILES:   O(CC)c1ccc(cc1OC)-c1nn(nn1)CC#N
InChI:   InChI=1/C12H13N5O2/c1-3-19-10-5-4-9(8-11(10)18-2)12-14-16-17(15-12)7-6-13/h4-5,8H,3,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=65.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.269 g/mol  logS: -2.72047  SlogP: 1.53738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272949  Sterimol/B1: 2.47796  Sterimol/B2: 2.49203  Sterimol/B3: 3.90435
  Sterimol/B4: 7.27361  Sterimol/L: 15.7239 
 
 Surface and Volume Properties
  Accessible surface: 507.622  Positive charged surface: 328.981  Negative charged surface: 178.641  Volume: 241.375
  Hydrophobic surface: 312.147  Hydrophilic surface: 195.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.