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AURORAFEINCHEMIE-ZINC02582683

 MMsINC code: MMs00455110
Type: Neutral
Formula: C10H11N3O
SMILES:   O(C)c1ccccc1-c1[nH]nc(N)c1
InChI:   InChI=1/C10H11N3O/c1-14-9-5-3-2-4-7(9)8-6-10(11)13-12-8/h2-6H,1H3,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -2.29862  SlogP: 1.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410629  Sterimol/B1: 2.4062  Sterimol/B2: 2.53656  Sterimol/B3: 3.20189
  Sterimol/B4: 7.43735  Sterimol/L: 11.9075 
 
 Surface and Volume Properties
  Accessible surface: 396.273  Positive charged surface: 274.629  Negative charged surface: 121.644  Volume: 184
  Hydrophobic surface: 255.644  Hydrophilic surface: 140.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.