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PUBCHEM-ZINC06524779

 MMsINC code: MMs03782829
Type: Neutral
Formula: C10H14N2O3
SMILES:   O=C1NC(=O)N(C=C1)C1CC(CC1)CO
InChI:   InChI=1/C10H14N2O3/c13-6-7-1-2-8(5-7)12-4-3-9(14)11-10(12)15/h3-4,7-8,13H,1-2,5-6H2,(H,11,14,15)/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -0.935  SlogP: 0.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131487  Sterimol/B1: 2.99009  Sterimol/B2: 3.02963  Sterimol/B3: 3.90005
  Sterimol/B4: 4.24568  Sterimol/L: 13.3077 
 
 Surface and Volume Properties
  Accessible surface: 399.779  Positive charged surface: 276.295  Negative charged surface: 123.484  Volume: 194.625
  Hydrophobic surface: 246.346  Hydrophilic surface: 153.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.