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CHEMBRIDGE-ZINC04955842

 MMsINC code: MMs00815122
Type: Neutral
Formula: C9H15N5O
SMILES:   O=C(NN)c1[nH]c(C)c(/C(=N/N)/C)c1C
InChI:   InChI=1/C9H15N5O/c1-4-7(6(3)13-10)5(2)12-8(4)9(15)14-11/h12H,10-11H2,1-3H3,(H,14,15)/b13-6-

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Potential Energy
Epot(MMFF94)=90.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.253 g/mol  logS: -1.17989  SlogP: -0.08226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166219  Sterimol/B1: 1.969  Sterimol/B2: 3.49774  Sterimol/B3: 4.53521
  Sterimol/B4: 7.18751  Sterimol/L: 12.6449 
 
 Surface and Volume Properties
  Accessible surface: 422.664  Positive charged surface: 282.274  Negative charged surface: 140.39  Volume: 204.75
  Hydrophobic surface: 202.456  Hydrophilic surface: 220.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.