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IBS-ZINC02090877

 MMsINC code: MMs01782216
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(C)c1cc2c3N=CN(CCCO)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C14H15N3O3/c1-20-9-3-4-11-10(7-9)12-13(16-11)14(19)17(8-15-12)5-2-6-18/h3-4,7-8,16,18H,2,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.47417  SlogP: 1.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268021  Sterimol/B1: 2.95448  Sterimol/B2: 3.06382  Sterimol/B3: 3.26471
  Sterimol/B4: 5.04576  Sterimol/L: 17.6325 
 
 Surface and Volume Properties
  Accessible surface: 510.971  Positive charged surface: 362.644  Negative charged surface: 141.816  Volume: 253.5
  Hydrophobic surface: 346.373  Hydrophilic surface: 164.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.