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NCID-ZINC01659825

 MMsINC code: MMs02297341
Type: Neutral
Formula: C10H15N3O3
SMILES:   O=C1NC(=O)N(C=C1)CC(=O)N(CC)CC
InChI:   InChI=1/C10H15N3O3/c1-3-12(4-2)9(15)7-13-6-5-8(14)11-10(13)16/h5-6H,3-4,7H2,1-2H3,(H,11,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.59275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -1.02806  SlogP: -0.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118988  Sterimol/B1: 2.09798  Sterimol/B2: 3.175  Sterimol/B3: 3.47846
  Sterimol/B4: 6.64789  Sterimol/L: 12.5047 
 
 Surface and Volume Properties
  Accessible surface: 430.505  Positive charged surface: 272.198  Negative charged surface: 158.308  Volume: 212
  Hydrophobic surface: 244.291  Hydrophilic surface: 186.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.