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PUBCHEM-ZINC06521395

 MMsINC code: MMs03779784
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(N)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H15N3O5/c1-4-2-13(10(17)12-8(4)16)9-7(15)6(11)5(3-14)18-9/h2,5-7,9,14-15H,3,11H2,1H3,(H,12,16,17)/t5-,6+,7+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: 0.2175  SlogP: -2.1526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935009  Sterimol/B1: 2.72337  Sterimol/B2: 3.2961  Sterimol/B3: 3.39556
  Sterimol/B4: 6.87351  Sterimol/L: 11.8184 
 
 Surface and Volume Properties
  Accessible surface: 434.08  Positive charged surface: 290.882  Negative charged surface: 143.198  Volume: 217.25
  Hydrophobic surface: 175.779  Hydrophilic surface: 258.301
 
 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.