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PUBCHEM-ZINC02728151

 MMsINC code: MMs02912654
Type: Neutral
Formula: C11H12N4O2
SMILES:   O(C(C(=O)Nn1cnnc1)C)c1ccccc1
InChI:   InChI=1/C11H12N4O2/c1-9(17-10-5-3-2-4-6-10)11(16)14-15-7-12-13-8-15/h2-9H,1H3,(H,14,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -2.33381  SlogP: 0.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520301  Sterimol/B1: 2.27302  Sterimol/B2: 2.41056  Sterimol/B3: 4.2249
  Sterimol/B4: 5.2439  Sterimol/L: 14.9793 
 
 Surface and Volume Properties
  Accessible surface: 442.668  Positive charged surface: 267.951  Negative charged surface: 174.717  Volume: 213.25
  Hydrophobic surface: 324.306  Hydrophilic surface: 118.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.