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NCID-ZINC01713397

 MMsINC code: MMs02339898
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6684 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: 0.15944  Sterimol/B1: 1.969  Sterimol/B2: 3.52319  Sterimol/B3: 5.10009
  Sterimol/B4: 5.12799  Sterimol/L: 12.9605 
 
 Surface and Volume Properties
  Accessible surface: 420.693  Positive charged surface: 231.989  Negative charged surface: 188.703  Volume: 198
  Hydrophobic surface: 144.553  Hydrophilic surface: 276.14
 
 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:


MMs02339896
NCID-ZINC01713397