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PUBCHEM-ZINC06091576

 MMsINC code: MMs03537603
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CCO)C(O)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H15N3O5/c11-6-1-3-13(10(17)12-6)9-8(16)7(15)5(18-9)2-4-14/h1,3,5,7-9,14-16H,2,4H2,(H2,11,12,17)/t5-,7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.27418  SlogP: -1.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124034  Sterimol/B1: 2.63329  Sterimol/B2: 4.70565  Sterimol/B3: 4.81654
  Sterimol/B4: 4.91531  Sterimol/L: 13.1997 
 
 Surface and Volume Properties
  Accessible surface: 451.05  Positive charged surface: 326.966  Negative charged surface: 124.084  Volume: 221.875
  Hydrophobic surface: 195.005  Hydrophilic surface: 256.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.