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NCID-ZINC01713395

 MMsINC code: MMs02339895
Type: Ionized
Formula: C9H13N2O4-
SMILES:   O=C(N)C(NC(=O)\C=C\C(=O)[O-])C(C)C
InChI:   InChI=1/C9H14N2O4/c1-5(2)8(9(10)15)11-6(12)3-4-7(13)14/h3-5,8H,1-2H3,(H2,10,15)(H,11,12)(H,13,14)/p-1/b4-3+/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: -1.53453  SlogP: -2.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159405  Sterimol/B1: 2.36655  Sterimol/B2: 2.9401  Sterimol/B3: 4.12828
  Sterimol/B4: 6.28482  Sterimol/L: 12.9603 
 
 Surface and Volume Properties
  Accessible surface: 423.094  Positive charged surface: 233.412  Negative charged surface: 189.682  Volume: 198
  Hydrophobic surface: 146.852  Hydrophilic surface: 276.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02339893
NCID-ZINC01713395