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PUBCHEM-ZINC06621632

 MMsINC code: MMs03825230
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C13H15N3O2/c1-18-12-4-2-10(3-5-12)13(17)15-7-6-11-8-14-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,14,16)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.1679  SlogP: 1.39077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305056  Sterimol/B1: 1.99682  Sterimol/B2: 3.1622  Sterimol/B3: 3.73732
  Sterimol/B4: 5.75473  Sterimol/L: 17.4799 
 
 Surface and Volume Properties
  Accessible surface: 495.265  Positive charged surface: 370.668  Negative charged surface: 124.598  Volume: 238.375
  Hydrophobic surface: 394.657  Hydrophilic surface: 100.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03825231
PUBCHEM-ZINC06621632