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IBS-ZINC06662277

 MMsINC code: MMs01962629
Type: Neutral
Formula: C15H18N4O
SMILES:   Oc1n(nc(C)c1CCCC)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H18N4O/c1-3-4-7-11-10(2)18-19(14(11)20)15-16-12-8-5-6-9-13(12)17-15/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -4.52906  SlogP: 3.10519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348748  Sterimol/B1: 2.23765  Sterimol/B2: 2.70803  Sterimol/B3: 4.34483
  Sterimol/B4: 6.73047  Sterimol/L: 17.0927 
 
 Surface and Volume Properties
  Accessible surface: 534.83  Positive charged surface: 349.706  Negative charged surface: 185.125  Volume: 268.625
  Hydrophobic surface: 425.175  Hydrophilic surface: 109.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.