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ASINEX-ZINC04032193

 MMsINC code: MMs00297748
Type: Neutral
Formula: C13H13N5O2
SMILES:   O(C(=O)c1cnn(c1N)-c1[nH]c2c(n1)cccc2)CC
InChI:   InChI=1/C13H13N5O2/c1-2-20-12(19)8-7-15-18(11(8)14)13-16-9-5-3-4-6-10(9)17-13/h3-7H,2,14H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=58.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.28 g/mol  logS: -3.30131  SlogP: 1.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0047861  Sterimol/B1: 2.37586  Sterimol/B2: 2.37663  Sterimol/B3: 3.38261
  Sterimol/B4: 4.47789  Sterimol/L: 17.8703 
 
 Surface and Volume Properties
  Accessible surface: 507.648  Positive charged surface: 329.693  Negative charged surface: 177.955  Volume: 248.625
  Hydrophobic surface: 359.703  Hydrophilic surface: 147.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.