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CHEMBLOCK-ZINC04343561

 MMsINC code: MMs00548154
Type: Ionized
Formula: C11H14N3+
SMILES:   [NH3+]Cc1ccc(-n2ccnc2C)cc1
InChI:   InChI=1/C11H13N3/c1-9-13-6-7-14(9)11-4-2-10(8-12)3-5-11/h2-7H,8,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -1.33979  SlogP: 1.18902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492116  Sterimol/B1: 2.08608  Sterimol/B2: 2.47768  Sterimol/B3: 3.13627
  Sterimol/B4: 6.00506  Sterimol/L: 12.9348 
 
 Surface and Volume Properties
  Accessible surface: 406.964  Positive charged surface: 290.53  Negative charged surface: 116.434  Volume: 199.625
  Hydrophobic surface: 290.657  Hydrophilic surface: 116.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00548152
CHEMBLOCK-ZINC04343561