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ASINEX-ZINC02027183

MMsINC code: MMs00260865

Type: Neutral
Formula: C13H18N4O4
SMILES:   O=C1NC(=O)N(c2ncn(c12)CC(OCCCCC)=O)C
InChI:   InChI=1/C13H18N4O4/c1-3-4-5-6-21-9(18)7-17-8-14-11-10(17)12(19)15-13(20)16(11)2/h8H,3-7H2,1-2H3,(H,15,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-21.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.311 g/mol  logS: -2.76191  SlogP: 1.1825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460169  Sterimol/B1: 2.99685  Sterimol/B2: 3.50194  Sterimol/B3: 4.42119
  Sterimol/B4: 5.41168  Sterimol/L: 18.4405 
 
 Surface and Volume Properties
  Accessible surface: 547.154  Positive charged surface: 412.98  Negative charged surface: 134.174  Volume: 269.75
  Hydrophobic surface: 355.913  Hydrophilic surface: 191.241
 
 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.