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PUBCHEM-ZINC00260432

 MMsINC code: MMs02647216
Type: Neutral
Formula: C9H15N3O3
SMILES:   O=C1NC(=O)NC(C)=C1N(CCO)CC
InChI:   InChI=1/C9H15N3O3/c1-3-12(4-5-13)7-6(2)10-9(15)11-8(7)14/h13H,3-5H2,1-2H3,(H2,10,11,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -0.80732  SlogP: -0.6285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405529  Sterimol/B1: 1.969  Sterimol/B2: 2.56307  Sterimol/B3: 5.15683
  Sterimol/B4: 7.01079  Sterimol/L: 10.4478 
 
 Surface and Volume Properties
  Accessible surface: 397.116  Positive charged surface: 280.4  Negative charged surface: 116.716  Volume: 199.5
  Hydrophobic surface: 190.396  Hydrophilic surface: 206.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.