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NCID-ZINC04879720

 MMsINC code: MMs02412009
Type: Neutral
Formula: C7H9N5O
SMILES:   O=C1NN=Nc2nc([nH]c12)CCC
InChI:   InChI=1/C7H9N5O/c1-2-3-4-8-5-6(9-4)10-12-11-7(5)13/h2-3H2,1H3,(H2,8,9,10,11,13)

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Potential Energy
Epot(MMFF94)=17.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -1.63839  SlogP: 1.10427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399763  Sterimol/B1: 2.68484  Sterimol/B2: 3.30105  Sterimol/B3: 3.65025
  Sterimol/B4: 3.73686  Sterimol/L: 12.4904 
 
 Surface and Volume Properties
  Accessible surface: 364.344  Positive charged surface: 219.656  Negative charged surface: 144.688  Volume: 156.625
  Hydrophobic surface: 195.654  Hydrophilic surface: 168.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.