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ASINEX-ZINC03882741

 MMsINC code: MMs00291754
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C1NCCNC1CC(OC)=O
InChI:   InChI=1/C7H12N2O3/c1-12-6(10)4-5-7(11)9-3-2-8-5/h5,8H,2-4H2,1H3,(H,9,11)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: 0.03102  SlogP: -1.3625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596645  Sterimol/B1: 2.82642  Sterimol/B2: 3.08881  Sterimol/B3: 3.56954
  Sterimol/B4: 4.58477  Sterimol/L: 12.2855 
 
 Surface and Volume Properties
  Accessible surface: 363.919  Positive charged surface: 294.766  Negative charged surface: 69.1529  Volume: 157.375
  Hydrophobic surface: 242.972  Hydrophilic surface: 120.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.