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AURORAFEINCHEMIE-ZINC04026122

 MMsINC code: MMs00461560
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1N(CC(=O)N)C(CC1)C(=O)N
InChI:   InChI=1/C7H11N3O3/c8-5(11)3-10-4(7(9)13)1-2-6(10)12/h4H,1-3H2,(H2,8,11)(H2,9,13)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.44677  SlogP: -2.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160604  Sterimol/B1: 3.1119  Sterimol/B2: 3.45439  Sterimol/B3: 3.8059
  Sterimol/B4: 5.37956  Sterimol/L: 10.0054 
 
 Surface and Volume Properties
  Accessible surface: 364.646  Positive charged surface: 245.306  Negative charged surface: 119.34  Volume: 161.25
  Hydrophobic surface: 126.866  Hydrophilic surface: 237.78
 
 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.