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ENAMINE-ZINC03197975

 MMsINC code: MMs01303383
Type: Neutral
Formula: C12H15N4O+
SMILES:   OCc1ccc[n+](c1)Cc1cnc(nc1N)C
InChI:   InChI=1/C12H15N4O/c1-9-14-5-11(12(13)15-9)7-16-4-2-3-10(6-16)8-17/h2-6,17H,7-8H2,1H3,(H2,13,14,15)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.279 g/mol  logS: -0.46257  SlogP: 0.72812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134656  Sterimol/B1: 2.55364  Sterimol/B2: 3.55251  Sterimol/B3: 5.08039
  Sterimol/B4: 5.24135  Sterimol/L: 13.6966 
 
 Surface and Volume Properties
  Accessible surface: 457.803  Positive charged surface: 341.128  Negative charged surface: 116.675  Volume: 226.75
  Hydrophobic surface: 277.551  Hydrophilic surface: 180.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.