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PUBCHEM-ZINC06207113

 MMsINC code: MMs03614846
Type: Ionized
Formula: C19H20N5O-
SMILES:   O=C(Nc1cccc(C)c1C)C(Cc1cc(ccc1)C)c1nnn[n-]1
InChI:   InChI=1/C19H21N5O/c1-12-6-4-8-15(10-12)11-16(18-21-23-24-22-18)19(25)20-17-9-5-7-13(2)14(17)3/h4-10,16H,11H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.03537  SlogP: 2.71903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913888  Sterimol/B1: 2.16671  Sterimol/B2: 2.88626  Sterimol/B3: 5.81821
  Sterimol/B4: 7.0313  Sterimol/L: 17.0953 
 
 Surface and Volume Properties
  Accessible surface: 598.095  Positive charged surface: 306.427  Negative charged surface: 291.668  Volume: 333.25
  Hydrophobic surface: 483.502  Hydrophilic surface: 114.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  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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Parent related molecule:


MMs03614845
PUBCHEM-ZINC06207113