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NCID-ZINC04430232

 MMsINC code: MMs02388144
Type: Neutral
Formula: C8H12N6
SMILES:   [nH]1c2c(nc1NC)ncnc2N(C)C
InChI:   InChI=1/C8H12N6/c1-9-8-12-5-6(13-8)10-4-11-7(5)14(2)3/h4H,1-3H3,(H2,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -2.10881  SlogP: 0.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452697  Sterimol/B1: 2.60429  Sterimol/B2: 3.26604  Sterimol/B3: 3.43742
  Sterimol/B4: 5.75883  Sterimol/L: 11.7305 
 
 Surface and Volume Properties
  Accessible surface: 392.042  Positive charged surface: 340.333  Negative charged surface: 51.7095  Volume: 182
  Hydrophobic surface: 244.701  Hydrophilic surface: 147.341
 
 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.