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KEYORGANICS-ZINC01406997

 MMsINC code: MMs02109672
Type: Neutral
Formula: C13H17N4+
SMILES:   [NH+]1(CCN(CC1)c1cc2nccnc2cc1)C
InChI:   InChI=1/C13H16N4/c1-16-6-8-17(9-7-16)11-2-3-12-13(10-11)15-5-4-14-12/h2-5,10H,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.307 g/mol  logS: -0.63383  SlogP: -0.0355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601782  Sterimol/B1: 2.49464  Sterimol/B2: 3.2987  Sterimol/B3: 4.39549
  Sterimol/B4: 5.01977  Sterimol/L: 14.8396 
 
 Surface and Volume Properties
  Accessible surface: 451.992  Positive charged surface: 380.645  Negative charged surface: 71.3475  Volume: 238
  Hydrophobic surface: 349.794  Hydrophilic surface: 102.198
 
 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


MMs02109673
KEYORGANICS-ZINC01406997