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ENAMINE-ZINC06851097

 MMsINC code: MMs01706153
Type: Neutral
Formula: C14H18N4O
SMILES:   O(CC1CCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H18N4O/c1-2-4-12(5-3-1)10-19-14-8-6-13(7-9-14)18-11-15-16-17-18/h6-9,11-12H,1-5,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.325 g/mol  logS: -3.27808  SlogP: 2.6214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311315  Sterimol/B1: 2.62454  Sterimol/B2: 2.64015  Sterimol/B3: 3.47681
  Sterimol/B4: 5.01077  Sterimol/L: 16.9763 
 
 Surface and Volume Properties
  Accessible surface: 499.864  Positive charged surface: 307.334  Negative charged surface: 158.951  Volume: 255.375
  Hydrophobic surface: 447.793  Hydrophilic surface: 52.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.