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PUBCHEM-ZINC02027956

 MMsINC code: MMs02858050
Type: Neutral
Formula: C13H17N3O2
SMILES:   OC(=O)C(N)Cc1c2cc(ccc2[nH]c1C)CN
InChI:   InChI=1/C13H17N3O2/c1-7-9(5-11(15)13(17)18)10-4-8(6-14)2-3-12(10)16-7/h2-4,11,16H,5-6,14-15H2,1H3,(H,17,18)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.37532  SlogP: 1.15579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755032  Sterimol/B1: 2.53313  Sterimol/B2: 2.70738  Sterimol/B3: 3.6892
  Sterimol/B4: 8.0467  Sterimol/L: 12.2856 
 
 Surface and Volume Properties
  Accessible surface: 474.98  Positive charged surface: 321.108  Negative charged surface: 149.44  Volume: 240.25
  Hydrophobic surface: 242.807  Hydrophilic surface: 232.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02858051
PUBCHEM-ZINC02027956