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PUBCHEM-ZINC05890816

 MMsINC code: MMs03431590
Type: Neutral
Formula: C7H11N6O+
SMILES:   O=C(N)c1[nH]cnc1N1N=[N+](CC1)C
InChI:   InChI=1/C7H10N6O/c1-12-2-3-13(11-12)7-5(6(8)14)9-4-10-7/h4H,2-3H2,1H3,(H2-,8,9,10,11,14)/p+1

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Potential Energy
Epot(MMFF94)=17.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.206 g/mol  logS: -0.56567  SlogP: -0.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274676  Sterimol/B1: 2.38458  Sterimol/B2: 2.38831  Sterimol/B3: 3.06055
  Sterimol/B4: 5.68198  Sterimol/L: 10.6657 
 
 Surface and Volume Properties
  Accessible surface: 379.892  Positive charged surface: 335.483  Negative charged surface: 44.408  Volume: 173.75
  Hydrophobic surface: 232.216  Hydrophilic surface: 147.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.