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ASINEX-ZINC04945061

 MMsINC code: MMs00409996
Type: Neutral
Formula: C10H17N4+
SMILES:   [NH2+]1CCN(CC1)c1nc(nc(c1)C)C
InChI:   InChI=1/C10H16N4/c1-8-7-10(13-9(2)12-8)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=44.7744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -0.72348  SlogP: -0.52316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772235  Sterimol/B1: 2.18749  Sterimol/B2: 3.24411  Sterimol/B3: 3.4187
  Sterimol/B4: 6.98351  Sterimol/L: 11.8229 
 
 Surface and Volume Properties
  Accessible surface: 426.832  Positive charged surface: 355.412  Negative charged surface: 71.4198  Volume: 203.875
  Hydrophobic surface: 326.863  Hydrophilic surface: 99.969
 
 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


MMs00409997
ASINEX-ZINC04945061