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NCID-ZINC00394623

 MMsINC code: MMs02215276
Type: Neutral
Formula: C7H9N3O2
SMILES:   O=C1NC(=O)N(CC=C)C(N)=C1
InChI:   InChI=1/C7H9N3O2/c1-2-3-10-5(8)4-6(11)9-7(10)12/h2,4H,1,3,8H2,(H,9,11,12)

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Potential Energy
Epot(MMFF94)=-18.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -0.84941  SlogP: -0.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104989  Sterimol/B1: 2.37475  Sterimol/B2: 3.48519  Sterimol/B3: 3.55135
  Sterimol/B4: 4.7104  Sterimol/L: 10.8549 
 
 Surface and Volume Properties
  Accessible surface: 342.053  Positive charged surface: 204.346  Negative charged surface: 137.707  Volume: 149.25
  Hydrophobic surface: 110.235  Hydrophilic surface: 231.818
 
 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.