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SIAL-ZINC04795296

 MMsINC code: MMs03925634
Type: Neutral
Formula: C7H9N3O2
SMILES:   O=C1NC(=O)NC(\N=C\CC)=C1
InChI:   InChI=1/C7H9N3O2/c1-2-3-8-5-4-6(11)10-7(12)9-5/h3-4H,2H2,1H3,(H2,9,10,11,12)/b8-3+

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Potential Energy
Epot(MMFF94)=-23.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -1.10426  SlogP: 0.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343874  Sterimol/B1: 2.49806  Sterimol/B2: 3.50293  Sterimol/B3: 3.82416
  Sterimol/B4: 4.01476  Sterimol/L: 12.0253 
 
 Surface and Volume Properties
  Accessible surface: 358.737  Positive charged surface: 223.692  Negative charged surface: 135.045  Volume: 151.875
  Hydrophobic surface: 139.365  Hydrophilic surface: 219.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.