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NCID-ZINC01638627

 MMsINC code: MMs02281073
Type: Neutral
Formula: C14H14N4O2
SMILES:   O(C(=O)c1n(cc(-n2nnc3c2cccc3)c1)C)CC
InChI:   InChI=1/C14H14N4O2/c1-3-20-14(19)13-8-10(9-17(13)2)18-12-7-5-4-6-11(12)15-16-18/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -2.07362  SlogP: 2.2949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215188  Sterimol/B1: 2.86176  Sterimol/B2: 2.95198  Sterimol/B3: 3.66154
  Sterimol/B4: 5.38785  Sterimol/L: 16.3521 
 
 Surface and Volume Properties
  Accessible surface: 503.131  Positive charged surface: 288.888  Negative charged surface: 214.242  Volume: 254
  Hydrophobic surface: 358.454  Hydrophilic surface: 144.677
 
 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.