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NCID-ZINC01646931

 MMsINC code: MMs02287551
Type: Neutral
Formula: C15H16N6
SMILES:   n1n(C)c(N)c2Cc3c(nn(C)c3N)-c3c(-c12)cccc3
InChI:   InChI=1/C15H16N6/c1-20-14(16)10-7-11-13(19-21(2)15(11)17)9-6-4-3-5-8(9)12(10)18-20/h3-6H,7,16-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.335 g/mol  logS: -3.05705  SlogP: 2.27457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114868  Sterimol/B1: 2.46505  Sterimol/B2: 3.38885  Sterimol/B3: 4.89411
  Sterimol/B4: 8.06078  Sterimol/L: 13.1937 
 
 Surface and Volume Properties
  Accessible surface: 502.124  Positive charged surface: 357.526  Negative charged surface: 144.598  Volume: 267.625
  Hydrophobic surface: 362.479  Hydrophilic surface: 139.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.