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NCID-ZINC01751652

 MMsINC code: MMs02362357
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N(C)C(=O)N(C)C(N(C)C)=C1
InChI:   InChI=1/C8H13N3O2/c1-9(2)6-5-7(12)11(4)8(13)10(6)3/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.618324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.45372  SlogP: -0.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145745  Sterimol/B1: 2.27285  Sterimol/B2: 3.49974  Sterimol/B3: 3.60285
  Sterimol/B4: 6.27162  Sterimol/L: 10.6799 
 
 Surface and Volume Properties
  Accessible surface: 372.363  Positive charged surface: 310.968  Negative charged surface: 61.3947  Volume: 177.625
  Hydrophobic surface: 294.975  Hydrophilic surface: 77.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.