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PUBCHEM-ZINC01578719

 MMsINC code: MMs02815148
Type: Neutral
Formula: C14H14N4O
SMILES:   O=C1N(CC)C(=Nc2ncn(c12)-c1ccccc1)C
InChI:   InChI=1/C14H14N4O/c1-3-17-10(2)16-13-12(14(17)19)18(9-15-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.293 g/mol  logS: -3.2063  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787415  Sterimol/B1: 2.02525  Sterimol/B2: 2.41158  Sterimol/B3: 4.37616
  Sterimol/B4: 6.89908  Sterimol/L: 13.087 
 
 Surface and Volume Properties
  Accessible surface: 463.252  Positive charged surface: 293.131  Negative charged surface: 170.121  Volume: 244
  Hydrophobic surface: 362.951  Hydrophilic surface: 100.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.