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MAYBRIDGE-ZINC00132797

 MMsINC code: MMs02137677
Type: Neutral
Formula: C16H19N5O4
SMILES:   O(C)c1nc(nc(OC)c1)NCC(NC(=O)c1ccccc1)C(=O)N
InChI:   InChI=1/C16H19N5O4/c1-24-12-8-13(25-2)21-16(20-12)18-9-11(14(17)22)19-15(23)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3,(H2,17,22)(H,19,23)(H,18,20,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.359 g/mol  logS: -3.62825  SlogP: 0.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965961  Sterimol/B1: 2.83027  Sterimol/B2: 4.67061  Sterimol/B3: 4.93353
  Sterimol/B4: 8.78175  Sterimol/L: 15.7324 
 
 Surface and Volume Properties
  Accessible surface: 621.499  Positive charged surface: 431.626  Negative charged surface: 189.873  Volume: 317.625
  Hydrophobic surface: 423.853  Hydrophilic surface: 197.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.