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NCID-ZINC05374040

 MMsINC code: MMs02456884
Type: Neutral
Formula: C10H15N3O4
SMILES:   OC1C(O)C(N2C=CC(=NC2=O)N)CC1CO
InChI:   InChI=1/C10H15N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-2,5-6,8-9,14-16H,3-4H2,(H2,11,12,17)/t5-,6+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.32714  SlogP: -1.6045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119841  Sterimol/B1: 3.28786  Sterimol/B2: 3.33917  Sterimol/B3: 4.11595
  Sterimol/B4: 4.39633  Sterimol/L: 13.9898 
 
 Surface and Volume Properties
  Accessible surface: 429.284  Positive charged surface: 309.811  Negative charged surface: 119.472  Volume: 211.5
  Hydrophobic surface: 175.418  Hydrophilic surface: 253.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.