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NCID-ZINC00399550

 MMsINC code: MMs02216080
Type: Neutral
Formula: C7H11N6+
SMILES:   [nH+]1c2nc(nc(N)c2[nH]c1)N(C)C
InChI:   InChI=1/C7H10N6/c1-13(2)7-11-5(8)4-6(12-7)10-3-9-4/h3H,1-2H3,(H3,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-9.20599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.207 g/mol  logS: -2.00884  SlogP: -0.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019188  Sterimol/B1: 2.37672  Sterimol/B2: 2.37828  Sterimol/B3: 3.70478
  Sterimol/B4: 5.24218  Sterimol/L: 11.4578 
 
 Surface and Volume Properties
  Accessible surface: 377.52  Positive charged surface: 352.929  Negative charged surface: 24.5913  Volume: 168.625
  Hydrophobic surface: 173.423  Hydrophilic surface: 204.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02216081
NCID-ZINC00399550