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MAYBRIDGE-ZINC00164652

 MMsINC code: MMs02144813
Type: Neutral
Formula: C11H15N4+
SMILES:   [NH2+]=C(Nc1ccc(cc1)C(C)C)NC#N
InChI:   InChI=1/C11H14N4/c1-8(2)9-3-5-10(6-4-9)15-11(13)14-7-12/h3-6,8H,1-2H3,(H3,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.269 g/mol  logS: -3.54225  SlogP: 0.407684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668252  Sterimol/B1: 2.48714  Sterimol/B2: 3.48025  Sterimol/B3: 3.88928
  Sterimol/B4: 4.48162  Sterimol/L: 15.1963 
 
 Surface and Volume Properties
  Accessible surface: 445.656  Positive charged surface: 300.675  Negative charged surface: 144.981  Volume: 214.5
  Hydrophobic surface: 225.808  Hydrophilic surface: 219.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02144814
MAYBRIDGE-ZINC00164652