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PUBCHEM-ZINC03641511

 MMsINC code: MMs03031354
Type: Neutral
Formula: C14H19N3O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)CCN)cc1
InChI:   InChI=1/C14H19N3O2/c1-19-11-2-3-13-12(8-11)10(9-17-13)5-7-16-14(18)4-6-15/h2-3,8-9,17H,4-7,15H2,1H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.50604  SlogP: 1.18397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397703  Sterimol/B1: 2.54445  Sterimol/B2: 3.21928  Sterimol/B3: 3.26603
  Sterimol/B4: 8.35606  Sterimol/L: 16.3713 
 
 Surface and Volume Properties
  Accessible surface: 536.834  Positive charged surface: 397.346  Negative charged surface: 133.929  Volume: 263
  Hydrophobic surface: 360.65  Hydrophilic surface: 176.184
 
 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


MMs03031355
PUBCHEM-ZINC03641511