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NCID-ZINC01703472

 MMsINC code: MMs02332499
Type: Neutral
Formula: C13H13N3O3
SMILES:   OC(=O)C(N(C(=O)c1nc2c(nc1)cccc2)C)C
InChI:   InChI=1/C13H13N3O3/c1-8(13(18)19)16(2)12(17)11-7-14-9-5-3-4-6-10(9)15-11/h3-8H,1-2H3,(H,18,19)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -1.20019  SlogP: 1.1749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621058  Sterimol/B1: 2.38119  Sterimol/B2: 3.62705  Sterimol/B3: 5.12044
  Sterimol/B4: 5.19619  Sterimol/L: 14.7136 
 
 Surface and Volume Properties
  Accessible surface: 458.34  Positive charged surface: 290.561  Negative charged surface: 167.779  Volume: 238.625
  Hydrophobic surface: 286.523  Hydrophilic surface: 171.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02332500
NCID-ZINC01703472