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PUBCHEM-ZINC05744915

 MMsINC code: MMs03368841
Type: Neutral
Formula: C14H14N4O2
SMILES:   O(C)c1ccc(cc1)-c1nc(nc(c1)C#N)NCCO
InChI:   InChI=1/C14H14N4O2/c1-20-12-4-2-10(3-5-12)13-8-11(9-15)17-14(18-13)16-6-7-19/h2-5,8,19H,6-7H2,1H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -3.43281  SlogP: 1.42808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116031  Sterimol/B1: 2.57284  Sterimol/B2: 2.74752  Sterimol/B3: 3.81211
  Sterimol/B4: 7.54901  Sterimol/L: 16.925 
 
 Surface and Volume Properties
  Accessible surface: 529.677  Positive charged surface: 363.104  Negative charged surface: 161.165  Volume: 257.5
  Hydrophobic surface: 323.562  Hydrophilic surface: 206.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.