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IFLAB-ZINC03866531

 MMsINC code: MMs02005974
Type: Neutral
Formula: C11H15N3O3
SMILES:   OC(=O)c1[nH]cnc1C(=O)NC1CCCCC1
InChI:   InChI=1/C11H15N3O3/c15-10(14-7-4-2-1-3-5-7)8-9(11(16)17)13-6-12-8/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=18.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -1.88161  SlogP: 1.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06395  Sterimol/B1: 2.4247  Sterimol/B2: 2.77086  Sterimol/B3: 3.72427
  Sterimol/B4: 6.23497  Sterimol/L: 13.5892 
 
 Surface and Volume Properties
  Accessible surface: 444.51  Positive charged surface: 340.543  Negative charged surface: 103.967  Volume: 219.5
  Hydrophobic surface: 278.961  Hydrophilic surface: 165.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02005975
IFLAB-ZINC03866531