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MAYBRIDGE-ZINC00160634

 MMsINC code: MMs02144099
Type: Neutral
Formula: C11H16N4O3
SMILES:   O1CCN(CC1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C11H16N4O3/c1-2-18-10(16)8-7-13-11(14-9(8)12)15-3-5-17-6-4-15/h7H,2-6H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=66.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -1.84945  SlogP: 0.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305376  Sterimol/B1: 2.66872  Sterimol/B2: 2.78537  Sterimol/B3: 3.23562
  Sterimol/B4: 6.4042  Sterimol/L: 15.3041 
 
 Surface and Volume Properties
  Accessible surface: 479.158  Positive charged surface: 403.055  Negative charged surface: 76.1029  Volume: 233
  Hydrophobic surface: 316.156  Hydrophilic surface: 163.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.