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OAKWOOD-ZINC02543612

 MMsINC code: MMs02545647
Type: Neutral
Formula: C11H7N3O2
SMILES:   OC(=O)c1ccccc1NC=C(C#N)C#N
InChI:   InChI=1/C11H7N3O2/c12-5-8(6-13)7-14-10-4-2-1-3-9(10)11(15)16/h1-4,7,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.196 g/mol  logS: -2.18764  SlogP: 1.72777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133359  Sterimol/B1: 2.16586  Sterimol/B2: 2.19686  Sterimol/B3: 3.37432
  Sterimol/B4: 6.46168  Sterimol/L: 12.6566 
 
 Surface and Volume Properties
  Accessible surface: 415.196  Positive charged surface: 203.425  Negative charged surface: 211.771  Volume: 196.375
  Hydrophobic surface: 180.285  Hydrophilic surface: 234.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02545648
OAKWOOD-ZINC02543612