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CHEMBRIDGE-ZINC04278385

 MMsINC code: MMs00767240
Type: Neutral
Formula: C11H17N6+
SMILES:   [NH+]1(CCN(CC1)\C=N\c1n(ncc1C#N)C)C
InChI:   InChI=1/C11H16N6/c1-15-3-5-17(6-4-15)9-13-11-10(7-12)8-14-16(11)2/h8-9H,3-6H2,1-2H3/p+1/b13-9+

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Potential Energy
Epot(MMFF94)=55.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.299 g/mol  logS: -0.48661  SlogP: -0.858916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754294  Sterimol/B1: 2.07871  Sterimol/B2: 2.89682  Sterimol/B3: 3.9851
  Sterimol/B4: 7.86282  Sterimol/L: 14.2431 
 
 Surface and Volume Properties
  Accessible surface: 480.625  Positive charged surface: 402.905  Negative charged surface: 77.72  Volume: 236.5
  Hydrophobic surface: 319.473  Hydrophilic surface: 161.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00767241
CHEMBRIDGE-ZINC04278385