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KEYORGANICS-ZINC00169527

 MMsINC code: MMs02093204
Type: Neutral
Formula: C11H11N3O2
SMILES:   O(C(=O)c1ncn(c1)-c1nc(ccc1)C)C
InChI:   InChI=1/C11H11N3O2/c1-8-4-3-5-10(13-8)14-6-9(12-7-14)11(15)16-2/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.60813  SlogP: 1.36232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00873841  Sterimol/B1: 2.15262  Sterimol/B2: 2.37746  Sterimol/B3: 2.51227
  Sterimol/B4: 6.57833  Sterimol/L: 14.8077 
 
 Surface and Volume Properties
  Accessible surface: 441.001  Positive charged surface: 292.935  Negative charged surface: 148.066  Volume: 206.125
  Hydrophobic surface: 347.815  Hydrophilic surface: 93.186
 
 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.