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IBS-ZINC05272692

 MMsINC code: MMs01936642
Type: Neutral
Formula: C17H20N4O
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H20N4O/c1-12-4-6-14(7-5-12)15-11-19-21-16(18-8-9-22-3)10-13(2)20-17(15)21/h4-7,10-11,18H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -4.07524  SlogP: 2.99892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272039  Sterimol/B1: 2.88801  Sterimol/B2: 3.09992  Sterimol/B3: 4.11325
  Sterimol/B4: 6.18539  Sterimol/L: 18.343 
 
 Surface and Volume Properties
  Accessible surface: 585.598  Positive charged surface: 423.303  Negative charged surface: 162.295  Volume: 298.125
  Hydrophobic surface: 532.89  Hydrophilic surface: 52.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.