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ASINEX-ZINC04945063

 MMsINC code: MMs00410000
Type: Neutral
Formula: C11H19N4+
SMILES:   [NH2+]1CCN(CC1)c1nc(nc(c1)C)CC
InChI:   InChI=1/C11H18N4/c1-3-10-13-9(2)8-11(14-10)15-6-4-12-5-7-15/h8,12H,3-7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=42.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -0.92525  SlogP: -0.26921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802681  Sterimol/B1: 2.36971  Sterimol/B2: 2.8612  Sterimol/B3: 3.57848
  Sterimol/B4: 7.63782  Sterimol/L: 11.5923 
 
 Surface and Volume Properties
  Accessible surface: 457.834  Positive charged surface: 384.481  Negative charged surface: 73.353  Volume: 221.125
  Hydrophobic surface: 344.05  Hydrophilic surface: 113.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00410001
ASINEX-ZINC04945063