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IBS-ZINC02430191

 MMsINC code: MMs01861489
Type: Neutral
Formula: C18H17N5O2
SMILES:   O(C(=O)C=1C(n2ncnc2NC=1c1ccccc1)c1cc[nH]c1)CC
InChI:   InChI=1/C18H17N5O2/c1-2-25-17(24)14-15(12-6-4-3-5-7-12)22-18-20-11-21-23(18)16(14)13-8-9-19-10-13/h3-11,16,19H,2H2,1H3,(H,20,21,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.367 g/mol  logS: -3.71979  SlogP: 2.691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224412  Sterimol/B1: 2.41573  Sterimol/B2: 2.55059  Sterimol/B3: 5.77742
  Sterimol/B4: 10.8797  Sterimol/L: 13.6491 
 
 Surface and Volume Properties
  Accessible surface: 562.747  Positive charged surface: 377.301  Negative charged surface: 185.446  Volume: 313.375
  Hydrophobic surface: 360.187  Hydrophilic surface: 202.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.