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NCID-ZINC01616166

 MMsINC code: MMs02265720
Type: Ionized
Formula: C16H12N3O3-
SMILES:   O=C(N)c1c2n(cc1-c1ccccc1)C(C)=C(C=N2)C(=O)[O-]
InChI:   InChI=1/C16H13N3O3/c1-9-11(16(21)22)7-18-15-13(14(17)20)12(8-19(9)15)10-5-3-2-4-6-10/h2-8H,1H3,(H2,17,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.29 g/mol  logS: -3.86216  SlogP: 0.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503714  Sterimol/B1: 2.00863  Sterimol/B2: 2.91133  Sterimol/B3: 3.47497
  Sterimol/B4: 8.37188  Sterimol/L: 15.2744 
 
 Surface and Volume Properties
  Accessible surface: 499.795  Positive charged surface: 264.736  Negative charged surface: 235.059  Volume: 268.375
  Hydrophobic surface: 287.186  Hydrophilic surface: 212.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02265719
NCID-ZINC01616166