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PUBCHEM-ZINC06027140

 MMsINC code: MMs03502062
Type: Neutral
Formula: C10H16N2O
SMILES:   OC(CCCNC)c1cccnc1
InChI:   InChI=1/C10H16N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,10-11,13H,3,5-6H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -0.06824  SlogP: 1.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774919  Sterimol/B1: 2.41265  Sterimol/B2: 3.31912  Sterimol/B3: 3.89396
  Sterimol/B4: 3.89942  Sterimol/L: 14.6109 
 
 Surface and Volume Properties
  Accessible surface: 419.754  Positive charged surface: 335.304  Negative charged surface: 84.4494  Volume: 194.875
  Hydrophobic surface: 341.625  Hydrophilic surface: 78.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03502063
PUBCHEM-ZINC06027140