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PUBCHEM-ZINC03591039

 MMsINC code: MMs03018032
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C(N)C(N)Cc1cc(ccc1)C
InChI:   InChI=1/C10H14N2O/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H2,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -1.86375  SlogP: 0.35009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750672  Sterimol/B1: 2.30842  Sterimol/B2: 2.94205  Sterimol/B3: 3.29829
  Sterimol/B4: 6.00883  Sterimol/L: 11.6601 
 
 Surface and Volume Properties
  Accessible surface: 393.551  Positive charged surface: 252.864  Negative charged surface: 140.687  Volume: 185.25
  Hydrophobic surface: 247.841  Hydrophilic surface: 145.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03018033
PUBCHEM-ZINC03591039