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CHEMDIV-ZINC00077262

 MMsINC code: MMs00830995
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=C1NC2NC(=O)NC2N1C(C)(C)C
InChI:   InChI=1/C8H14N4O2/c1-8(2,3)12-5-4(10-7(12)14)9-6(13)11-5/h4-5H,1-3H3,(H,10,14)(H2,9,11,13)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -0.5529  SlogP: -0.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188321  Sterimol/B1: 2.34556  Sterimol/B2: 2.75124  Sterimol/B3: 4.88344
  Sterimol/B4: 5.3936  Sterimol/L: 10.6758 
 
 Surface and Volume Properties
  Accessible surface: 374.353  Positive charged surface: 253.43  Negative charged surface: 120.924  Volume: 178.75
  Hydrophobic surface: 144.351  Hydrophilic surface: 230.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.