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ASINEX-ZINC00804273

 MMsINC code: MMs00171753
Type: Neutral
Formula: C10H13N3O
SMILES:   OC(C)c1nc2cc(N)ccc2n1C
InChI:   InChI=1/C10H13N3O/c1-6(14)10-12-8-5-7(11)3-4-9(8)13(10)2/h3-6,14H,11H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=37.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.34952  SlogP: 1.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574416  Sterimol/B1: 2.27208  Sterimol/B2: 2.91458  Sterimol/B3: 4.14439
  Sterimol/B4: 5.36334  Sterimol/L: 12.4813 
 
 Surface and Volume Properties
  Accessible surface: 400.6  Positive charged surface: 279.932  Negative charged surface: 120.667  Volume: 189.125
  Hydrophobic surface: 246.832  Hydrophilic surface: 153.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.