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NCID-ZINC01768029

 MMsINC code: MMs02370403
Type: Neutral
Formula: C7H7N3O2
SMILES:   O(n1cccc1C#N)C(=O)NC
InChI:   InChI=1/C7H7N3O2/c1-9-7(11)12-10-4-2-3-6(10)5-8/h2-4H,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.152 g/mol  logS: -0.49574  SlogP: 0.127784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122919  Sterimol/B1: 2.28383  Sterimol/B2: 2.45012  Sterimol/B3: 3.91003
  Sterimol/B4: 5.2537  Sterimol/L: 11.6833 
 
 Surface and Volume Properties
  Accessible surface: 357  Positive charged surface: 216.678  Negative charged surface: 140.323  Volume: 147
  Hydrophobic surface: 192.946  Hydrophilic surface: 164.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.