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NCID-ZINC01603752

 MMsINC code: MMs02256385
Type: Ionized
Formula: C10H10N3O4-
SMILES:   O=C1NC(=O)N(C=C1C#N)C(C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H11N3O4/c1-5(2)7(9(15)16)13-4-6(3-11)8(14)12-10(13)17/h4-5,7H,1-2H3,(H,15,16)(H,12,14,17)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.55517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.207 g/mol  logS: -1.68106  SlogP: -1.27982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23655  Sterimol/B1: 2.37138  Sterimol/B2: 2.98676  Sterimol/B3: 5.67413
  Sterimol/B4: 6.15553  Sterimol/L: 11.52 
 
 Surface and Volume Properties
  Accessible surface: 418.897  Positive charged surface: 203.801  Negative charged surface: 215.096  Volume: 206.625
  Hydrophobic surface: 121.374  Hydrophilic surface: 297.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02256384
NCID-ZINC01603752