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ASINEX-ZINC00108485

 MMsINC code: MMs00076254
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC1(N(N=C(C1)C)C(=O)c1cccnc1)C
InChI:   InChI=1/C11H13N3O2/c1-8-6-11(2,16)14(13-8)10(15)9-4-3-5-12-7-9/h3-5,7,16H,6H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=68.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -0.92367  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069422  Sterimol/B1: 2.04134  Sterimol/B2: 3.28988  Sterimol/B3: 3.32292
  Sterimol/B4: 7.12558  Sterimol/L: 11.8154 
 
 Surface and Volume Properties
  Accessible surface: 420.01  Positive charged surface: 284.367  Negative charged surface: 135.644  Volume: 208.75
  Hydrophobic surface: 313.957  Hydrophilic surface: 106.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.