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KEYORGANICS-ZINC02559811

 MMsINC code: MMs02110697
Type: Neutral
Formula: C13H16N4O
SMILES:   O(C)c1ccc(cc1)Cc1c(nc(nc1N)C)N
InChI:   InChI=1/C13H16N4O/c1-8-16-12(14)11(13(15)17-8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H4,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -2.19762  SlogP: 1.54879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156764  Sterimol/B1: 2.34071  Sterimol/B2: 3.40367  Sterimol/B3: 5.37527
  Sterimol/B4: 5.70324  Sterimol/L: 14.6679 
 
 Surface and Volume Properties
  Accessible surface: 474.532  Positive charged surface: 340.499  Negative charged surface: 134.033  Volume: 238.25
  Hydrophobic surface: 325.091  Hydrophilic surface: 149.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.