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PHARMEK-ZINC01280615

 MMsINC code: MMs02620768
Type: Neutral
Formula: C13H17N3O2
SMILES:   O(C)c1c2[nH]cc(c2c(NC(=O)C)cc1)CCN
InChI:   InChI=1/C13H17N3O2/c1-8(17)16-10-3-4-11(18-2)13-12(10)9(5-6-14)7-15-13/h3-4,7,15H,5-6,14H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.661  SlogP: 1.63607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553524  Sterimol/B1: 2.47641  Sterimol/B2: 2.53377  Sterimol/B3: 3.1112
  Sterimol/B4: 8.63716  Sterimol/L: 13.7017 
 
 Surface and Volume Properties
  Accessible surface: 475.559  Positive charged surface: 348.145  Negative charged surface: 122.943  Volume: 242.5
  Hydrophobic surface: 324.301  Hydrophilic surface: 151.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02620769
PHARMEK-ZINC01280615