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NCID-ZINC01596359

 MMsINC code: MMs02250409
Type: Neutral
Formula: C6H7NO2
SMILES:   O=C1N(C=C)C(=O)CC1
InChI:   InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h2H,1,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -0.22009  SlogP: 0.2789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535199  Sterimol/B1: 2.38738  Sterimol/B2: 2.42543  Sterimol/B3: 3.39578
  Sterimol/B4: 4.46039  Sterimol/L: 9.18618 
 
 Surface and Volume Properties
  Accessible surface: 289.141  Positive charged surface: 153.851  Negative charged surface: 135.29  Volume: 117.625
  Hydrophobic surface: 167.653  Hydrophilic surface: 121.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.