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ASINEX-ZINC02592983

 MMsINC code: MMs00275553
Type: Neutral
Formula: C13H21N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCOCC)NCCOC)C
InChI:   InChI=1/C13H21N5O4/c1-4-22-8-6-18-9-10(15-12(18)14-5-7-21-3)17(2)13(20)16-11(9)19/h4-8H2,1-3H3,(H,14,15)(H,16,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.342 g/mol  logS: -1.80501  SlogP: 0.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621096  Sterimol/B1: 2.27024  Sterimol/B2: 2.9746  Sterimol/B3: 3.35859
  Sterimol/B4: 10.4507  Sterimol/L: 13.8542 
 
 Surface and Volume Properties
  Accessible surface: 585.867  Positive charged surface: 485.924  Negative charged surface: 99.9432  Volume: 288.75
  Hydrophobic surface: 403  Hydrophilic surface: 182.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.