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CHEMBLOCK-ZINC04412479

 MMsINC code: MMs00550770
Type: Neutral
Formula: C6H10N2O3
SMILES:   O=C1NC(CC1)C(=O)NCO
InChI:   InChI=1/C6H10N2O3/c9-3-7-6(11)4-1-2-5(10)8-4/h4,9H,1-3H2,(H,7,11)(H,8,10)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.50327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.32883  SlogP: -1.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164128  Sterimol/B1: 2.20058  Sterimol/B2: 2.57512  Sterimol/B3: 3.756
  Sterimol/B4: 4.54234  Sterimol/L: 10.6657 
 
 Surface and Volume Properties
  Accessible surface: 340.316  Positive charged surface: 236.537  Negative charged surface: 103.779  Volume: 140.375
  Hydrophobic surface: 144.385  Hydrophilic surface: 195.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.