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IBS-ZINC04026188

 MMsINC code: MMs01874888
Type: Neutral
Formula: C13H17N3O2
SMILES:   O(C(=O)CCN)c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C13H17N3O2/c14-5-3-9-8-16-12-2-1-10(7-11(9)12)18-13(17)4-6-15/h1-2,7-8,16H,3-6,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.32061  SlogP: 0.92327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056654  Sterimol/B1: 2.21164  Sterimol/B2: 3.00895  Sterimol/B3: 3.61343
  Sterimol/B4: 8.0154  Sterimol/L: 14.1399 
 
 Surface and Volume Properties
  Accessible surface: 502.071  Positive charged surface: 365.242  Negative charged surface: 132.553  Volume: 243.125
  Hydrophobic surface: 288.499  Hydrophilic surface: 213.572
 
 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


MMs01874889
IBS-ZINC04026188