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CHEMBLOCK-ZINC04343454

 MMsINC code: MMs00548065
Type: Neutral
Formula: C11H15N4+
SMILES:   [NH3+]C(C)c1cnn(c1C)-c1ncccc1
InChI:   InChI=1/C11H14N4/c1-8(12)10-7-14-15(9(10)2)11-5-3-4-6-13-11/h3-8H,12H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.269 g/mol  logS: -0.87304  SlogP: 0.97412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489887  Sterimol/B1: 2.01959  Sterimol/B2: 2.88225  Sterimol/B3: 3.41565
  Sterimol/B4: 5.9123  Sterimol/L: 13.8176 
 
 Surface and Volume Properties
  Accessible surface: 428.25  Positive charged surface: 316.225  Negative charged surface: 112.025  Volume: 212.625
  Hydrophobic surface: 317.996  Hydrophilic surface: 110.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00548066
CHEMBLOCK-ZINC04343454