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ASINEX-ZINC01541026

 MMsINC code: MMs00255255
Type: Neutral
Formula: C15H16N4O2
SMILES:   O=C(NCCCNC(=O)c1cccnc1)c1cccnc1
InChI:   InChI=1/C15H16N4O2/c20-14(12-4-1-6-16-10-12)18-8-3-9-19-15(21)13-5-2-7-17-11-13/h1-2,4-7,10-11H,3,8-9H2,(H,18,20)(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.319 g/mol  logS: -1.15697  SlogP: 1.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0052923  Sterimol/B1: 2.37474  Sterimol/B2: 2.37648  Sterimol/B3: 3.74961
  Sterimol/B4: 4.07936  Sterimol/L: 19.473 
 
 Surface and Volume Properties
  Accessible surface: 552.728  Positive charged surface: 392.99  Negative charged surface: 159.738  Volume: 275.125
  Hydrophobic surface: 433.439  Hydrophilic surface: 119.289
 
 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.