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CHEMBLOCK-ZINC00052157

 MMsINC code: MMs00489580
Type: Neutral
Formula: C9H13N5
SMILES:   [nH]1c(nnc1-n1nc(cc1C)C)CC
InChI:   InChI=1/C9H13N5/c1-4-8-10-9(12-11-8)14-7(3)5-6(2)13-14/h5H,4H2,1-3H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=22.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.55987  SlogP: 1.16961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340491  Sterimol/B1: 2.45103  Sterimol/B2: 3.57127  Sterimol/B3: 4.08141
  Sterimol/B4: 4.79802  Sterimol/L: 13.6914 
 
 Surface and Volume Properties
  Accessible surface: 418.78  Positive charged surface: 285.563  Negative charged surface: 133.217  Volume: 191.25
  Hydrophobic surface: 327.423  Hydrophilic surface: 91.357
 
 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.