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AURORAFEINCHEMIE-ZINC06744340

 MMsINC code: MMs00480835
Type: Neutral
Formula: C10H14N2O
SMILES:   Oc1cc(ccc1)C1NCCNC1
InChI:   InChI=1/C10H14N2O/c13-9-3-1-2-8(6-9)10-7-11-4-5-12-10/h1-3,6,10-13H,4-5,7H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -0.67921  SlogP: 0.7216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129086  Sterimol/B1: 2.44627  Sterimol/B2: 2.66776  Sterimol/B3: 3.77216
  Sterimol/B4: 4.91811  Sterimol/L: 11.9237 
 
 Surface and Volume Properties
  Accessible surface: 387.807  Positive charged surface: 293.476  Negative charged surface: 94.3307  Volume: 181.5
  Hydrophobic surface: 281.564  Hydrophilic surface: 106.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00480836
AURORAFEINCHEMIE-ZINC06744340