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NANOSIN-ZINC01507199

 MMsINC code: MMs02195362
Type: Ionized
Formula: C7H4N3O3-
SMILES:   O=C1NC=Nc2c1[nH]cc2C(=O)[O-]
InChI:   InChI=1/C7H5N3O3/c11-6-5-4(9-2-10-6)3(1-8-5)7(12)13/h1-2,8H,(H,12,13)(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.32628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.127 g/mol  logS: -0.91372  SlogP: -1.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.24889e-06  Sterimol/B1: 2.09712  Sterimol/B2: 2.09717  Sterimol/B3: 2.91195
  Sterimol/B4: 5.40668  Sterimol/L: 10.4756 
 
 Surface and Volume Properties
  Accessible surface: 322.204  Positive charged surface: 171.276  Negative charged surface: 150.928  Volume: 143.5
  Hydrophobic surface: 51.9153  Hydrophilic surface: 270.2887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02195361
NANOSIN-ZINC01507199