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PUBCHEM-ZINC01852937

 MMsINC code: MMs02826770
Type: Neutral
Formula: C10H12N2O
SMILES:   OC(CN)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C10H12N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H,5,11H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.219 g/mol  logS: -1.13716  SlogP: 1.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646663  Sterimol/B1: 2.52606  Sterimol/B2: 2.8207  Sterimol/B3: 2.97853
  Sterimol/B4: 6.06041  Sterimol/L: 11.6799 
 
 Surface and Volume Properties
  Accessible surface: 378.265  Positive charged surface: 235.332  Negative charged surface: 138.501  Volume: 176.125
  Hydrophobic surface: 225.102  Hydrophilic surface: 153.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02826771
PUBCHEM-ZINC01852937