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NCID-ZINC01592723

 MMsINC code: MMs02247168
Type: Neutral
Formula: C7H10N2O
SMILES:   O(CCN)c1ncccc1
InChI:   InChI=1/C7H10N2O/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.17974  SlogP: 0.4191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522657  Sterimol/B1: 2.78066  Sterimol/B2: 2.82486  Sterimol/B3: 2.89541
  Sterimol/B4: 4.8301  Sterimol/L: 11.4654 
 
 Surface and Volume Properties
  Accessible surface: 347.915  Positive charged surface: 265.602  Negative charged surface: 82.3138  Volume: 141
  Hydrophobic surface: 260.429  Hydrophilic surface: 87.486
 
 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


MMs02247169
NCID-ZINC01592723