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CHEMBLOCK-ZINC04769963

 MMsINC code: MMs00577904
Type: Neutral
Formula: C7H6N2O
SMILES:   OCC#Cc1cncnc1
InChI:   InChI=1/C7H6N2O/c10-3-1-2-7-4-8-6-9-5-7/h4-6,10H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.138 g/mol  logS: -0.987  SlogP: -0.179592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118354  Sterimol/B1: 2.37485  Sterimol/B2: 2.37527  Sterimol/B3: 2.46637
  Sterimol/B4: 4.79144  Sterimol/L: 12.1442 
 
 Surface and Volume Properties
  Accessible surface: 333.797  Positive charged surface: 240.572  Negative charged surface: 93.2248  Volume: 132.25
  Hydrophobic surface: 176.137  Hydrophilic surface: 157.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.