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ASINEX-ZINC00461387

 MMsINC code: MMs00135712
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1C)C(C)(C)C
InChI:   InChI=1/C9H16N4O2/c1-9(2,3)13-6-5(10-7(14)11-6)12(4)8(13)15/h5-6H,1-4H3,(H2,10,11,14)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.44691  SlogP: 0.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168163  Sterimol/B1: 2.35329  Sterimol/B2: 4.62445  Sterimol/B3: 4.79991
  Sterimol/B4: 4.87483  Sterimol/L: 10.2022 
 
 Surface and Volume Properties
  Accessible surface: 398.367  Positive charged surface: 284.98  Negative charged surface: 113.387  Volume: 200.75
  Hydrophobic surface: 219.162  Hydrophilic surface: 179.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.