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ENAMINE-ZINC05444598

 MMsINC code: MMs01613681
Type: Neutral
Formula: C14H18N4O3
SMILES:   O(CC)C(=O)N1CCC(=NNC(=O)c2ccncc2)CC1
InChI:   InChI=1/C14H18N4O3/c1-2-21-14(20)18-9-5-12(6-10-18)16-17-13(19)11-3-7-15-8-4-11/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.323 g/mol  logS: -1.1942  SlogP: 1.4197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228944  Sterimol/B1: 2.5103  Sterimol/B2: 3.08656  Sterimol/B3: 3.15091
  Sterimol/B4: 7.39847  Sterimol/L: 17.7475 
 
 Surface and Volume Properties
  Accessible surface: 554.794  Positive charged surface: 403.035  Negative charged surface: 151.759  Volume: 275.625
  Hydrophobic surface: 417.692  Hydrophilic surface: 137.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.