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PUBCHEM-ZINC06488261

 MMsINC code: MMs03763002
Type: Neutral
Formula: C11H15N3O2
SMILES:   OC(=O)c1nc(N2CCCCC2C)cnc1
InChI:   InChI=1/C11H15N3O2/c1-8-4-2-3-5-14(8)10-7-12-6-9(13-10)11(15)16/h6-8H,2-5H2,1H3,(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=97.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -0.31095  SlogP: 1.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231772  Sterimol/B1: 2.28828  Sterimol/B2: 2.47379  Sterimol/B3: 4.99389
  Sterimol/B4: 5.77594  Sterimol/L: 12.4097 
 
 Surface and Volume Properties
  Accessible surface: 427.875  Positive charged surface: 319.636  Negative charged surface: 108.239  Volume: 210.875
  Hydrophobic surface: 279.104  Hydrophilic surface: 148.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03763003
PUBCHEM-ZINC06488261