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ASINEX-ZINC03157274

MMsINC code: MMs00287242

Type: Neutral
Formula: C14H18N4O
SMILES:   O(CCC)c1ccc(cc1)Cc1cnc(nc1N)N
InChI:   InChI=1/C14H18N4O/c1-2-7-19-12-5-3-10(4-6-12)8-11-9-17-14(16)18-13(11)15/h3-6,9H,2,7-8H2,1H3,(H4,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.325 g/mol  logS: -3.02479  SlogP: 2.02057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100845  Sterimol/B1: 2.72534  Sterimol/B2: 3.59909  Sterimol/B3: 4.08563
  Sterimol/B4: 5.62164  Sterimol/L: 16.1623 
 
 Surface and Volume Properties
  Accessible surface: 517.958  Positive charged surface: 375.542  Negative charged surface: 142.416  Volume: 257
  Hydrophobic surface: 323.322  Hydrophilic surface: 194.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.