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MAYBRIDGE-ZINC00116721

 MMsINC code: MMs02134411
Type: Neutral
Formula: C13H17N3O2
SMILES:   O(C)c1cc2c(ncnc2NC(C)C)cc1OC
InChI:   InChI=1/C13H17N3O2/c1-8(2)16-13-9-5-11(17-3)12(18-4)6-10(9)14-7-15-13/h5-8H,1-4H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -2.99732  SlogP: 2.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479653  Sterimol/B1: 2.48585  Sterimol/B2: 4.10867  Sterimol/B3: 5.0093
  Sterimol/B4: 6.47801  Sterimol/L: 14.5735 
 
 Surface and Volume Properties
  Accessible surface: 491.255  Positive charged surface: 387.166  Negative charged surface: 98.4577  Volume: 244.125
  Hydrophobic surface: 360.004  Hydrophilic surface: 131.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.