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NCID-ZINC01888739

 MMsINC code: MMs02377350
Type: Neutral
Formula: C7H12N2O3
SMILES:   OC(=O)C1N(CCC1)C(=O)CN
InChI:   InChI=1/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: 0.1033  SlogP: -0.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111864  Sterimol/B1: 2.22702  Sterimol/B2: 2.91078  Sterimol/B3: 3.18425
  Sterimol/B4: 6.4147  Sterimol/L: 10.3792 
 
 Surface and Volume Properties
  Accessible surface: 354.871  Positive charged surface: 261.163  Negative charged surface: 93.7075  Volume: 158.875
  Hydrophobic surface: 179.871  Hydrophilic surface: 175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.