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CHEMSTAR-ZINC04046776

 MMsINC code: MMs01089945
Type: Neutral
Formula: C8H13N5+2
SMILES:   [NH2+]=C(N)c1cc(cc(N)c1)C(=[NH2+])N
InChI:   InChI=1/C8H11N5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H3,10,11)(H3,12,13)/p+2

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Potential Energy
Epot(MMFF94)=20.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.227 g/mol  logS: -1.96274  SlogP: -3.8024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100021  Sterimol/B1: 2.73449  Sterimol/B2: 2.80008  Sterimol/B3: 2.90758
  Sterimol/B4: 6.08685  Sterimol/L: 11.2336 
 
 Surface and Volume Properties
  Accessible surface: 394.965  Positive charged surface: 312.206  Negative charged surface: 82.7586  Volume: 178.125
  Hydrophobic surface: 81.9449  Hydrophilic surface: 313.0201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs01089946
CHEMSTAR-ZINC04046776