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PUBCHEM-ZINC06499857

 MMsINC code: MMs03769292
Type: Neutral
Formula: C10H15N3O4
SMILES:   O1C(CO)(C)C(O)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H15N3O4/c1-10(5-14)6(15)4-8(17-10)13-3-2-7(11)12-9(13)16/h2-3,6,8,14-15H,4-5H2,1H3,(H2,11,12,16)/t6-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.80393  SlogP: -0.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121858  Sterimol/B1: 2.35174  Sterimol/B2: 3.3766  Sterimol/B3: 4.76102
  Sterimol/B4: 4.96111  Sterimol/L: 12.7416 
 
 Surface and Volume Properties
  Accessible surface: 433.231  Positive charged surface: 301.092  Negative charged surface: 132.139  Volume: 213.25
  Hydrophobic surface: 196.278  Hydrophilic surface: 236.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.