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ENAMINE-ZINC04218892

 MMsINC code: MMs01535951
Type: Neutral
Formula: C7H9N3O2
SMILES:   O=C1NC(=O)N(C2CC2)C(N)=C1
InChI:   InChI=1/C7H9N3O2/c8-5-3-6(11)9-7(12)10(5)4-1-2-4/h3-4H,1-2,8H2,(H,9,11,12)

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Potential Energy
Epot(MMFF94)=-3.94004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -0.90556  SlogP: -0.4993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813231  Sterimol/B1: 2.84425  Sterimol/B2: 3.18023  Sterimol/B3: 3.41671
  Sterimol/B4: 5.03857  Sterimol/L: 10.3362 
 
 Surface and Volume Properties
  Accessible surface: 328.977  Positive charged surface: 213.003  Negative charged surface: 115.974  Volume: 148
  Hydrophobic surface: 131.096  Hydrophilic surface: 197.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.