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IBS-ZINC02281087

 MMsINC code: MMs01822930
Type: Neutral
Formula: C13H13N5O
SMILES:   O1Cc2c(nc3N=Cn4ncnc4-c3c2)CC1(C)C
InChI:   InChI=1/C13H13N5O/c1-13(2)4-10-8(5-19-13)3-9-11(17-10)15-7-18-12(9)14-6-16-18/h3,6-7H,4-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.281 g/mol  logS: -3.2803  SlogP: 1.97927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533463  Sterimol/B1: 2.09846  Sterimol/B2: 3.53757  Sterimol/B3: 4.36255
  Sterimol/B4: 4.63772  Sterimol/L: 14.299 
 
 Surface and Volume Properties
  Accessible surface: 447.305  Positive charged surface: 315.379  Negative charged surface: 131.926  Volume: 233.25
  Hydrophobic surface: 244.515  Hydrophilic surface: 202.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.