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PUBCHEM-ZINC05975241

 MMsINC code: MMs03470900
Type: Neutral
Formula: C10H12N6O
SMILES:   OCC/1C\C\1=C/n1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C10H12N6O/c11-8-7-9(15-10(12)14-8)16(4-13-7)2-5-1-6(5)3-17/h2,4,6,17H,1,3H2,(H4,11,12,14,15)/b5-2+/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.247 g/mol  logS: -1.58757  SlogP: -0.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281983  Sterimol/B1: 2.46711  Sterimol/B2: 2.98767  Sterimol/B3: 2.9972
  Sterimol/B4: 6.46081  Sterimol/L: 14.4128 
 
 Surface and Volume Properties
  Accessible surface: 453.618  Positive charged surface: 337.662  Negative charged surface: 115.956  Volume: 210.75
  Hydrophobic surface: 185.214  Hydrophilic surface: 268.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.