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PUBCHEM-ZINC05799100

 MMsINC code: MMs03390839
Type: Neutral
Formula: C7H11N5O
SMILES:   O=C(N)c1[nH]cnc1NN=C(C)C
InChI:   InChI=1/C7H11N5O/c1-4(2)11-12-7-5(6(8)13)9-3-10-7/h3,12H,1-2H3,(H2,8,13)(H,9,10)

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Potential Energy
Epot(MMFF94)=16.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.199 g/mol  logS: -0.87305  SlogP: 0.3163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148982  Sterimol/B1: 2.09654  Sterimol/B2: 2.45386  Sterimol/B3: 2.51382
  Sterimol/B4: 6.249  Sterimol/L: 11.9719 
 
 Surface and Volume Properties
  Accessible surface: 387.868  Positive charged surface: 271.897  Negative charged surface: 115.971  Volume: 170.5
  Hydrophobic surface: 211.376  Hydrophilic surface: 176.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.