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ASINEX-ZINC04183751

 MMsINC code: MMs00315832
Type: Neutral
Formula: C13H15N5O2
SMILES:   O(CC)c1ccc(cc1OC)-c1nn(nn1)CCC#N
InChI:   InChI=1/C13H15N5O2/c1-3-20-11-6-5-10(9-12(11)19-2)13-15-17-18(16-13)8-4-7-14/h5-6,9H,3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.296 g/mol  logS: -2.60239  SlogP: 1.92748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023592  Sterimol/B1: 2.52133  Sterimol/B2: 2.67347  Sterimol/B3: 2.81696
  Sterimol/B4: 7.51342  Sterimol/L: 17.672 
 
 Surface and Volume Properties
  Accessible surface: 542.73  Positive charged surface: 365.662  Negative charged surface: 177.068  Volume: 259.5
  Hydrophobic surface: 358.763  Hydrophilic surface: 183.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.