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IFLAB-ZINC05258844

 MMsINC code: MMs02087881
Type: Neutral
Formula: C13H18N4O3
SMILES:   OC(=O)C(N1CCNCC1)CC(=O)Nc1cccnc1
InChI:   InChI=1/C13H18N4O3/c18-12(16-10-2-1-3-15-9-10)8-11(13(19)20)17-6-4-14-5-7-17/h1-3,9,11,14H,4-8H2,(H,16,18)(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -0.02026  SlogP: -0.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147924  Sterimol/B1: 2.56685  Sterimol/B2: 3.08083  Sterimol/B3: 4.33516
  Sterimol/B4: 7.19294  Sterimol/L: 13.4071 
 
 Surface and Volume Properties
  Accessible surface: 489.716  Positive charged surface: 383.527  Negative charged surface: 106.189  Volume: 260.125
  Hydrophobic surface: 339.343  Hydrophilic surface: 150.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02087882
IFLAB-ZINC05258844