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NCID-ZINC01563183

 MMsINC code: MMs02224986
Type: Neutral
Formula: C10H13N3O
SMILES:   OC1(N(N=Nc2c1cccc2)C)CC
InChI:   InChI=1/C10H13N3O/c1-3-10(14)8-6-4-5-7-9(8)11-12-13(10)2/h4-7,14H,3H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=44.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.73149  SlogP: 2.4973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178689  Sterimol/B1: 2.39276  Sterimol/B2: 2.5061  Sterimol/B3: 4.25887
  Sterimol/B4: 5.09176  Sterimol/L: 10.8396 
 
 Surface and Volume Properties
  Accessible surface: 378.374  Positive charged surface: 230.055  Negative charged surface: 148.319  Volume: 187.75
  Hydrophobic surface: 334.011  Hydrophilic surface: 44.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.