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NCID-ZINC03870930

 MMsINC code: MMs02381376
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(N)=CC1=O
InChI:   InChI=1/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8+,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: 0.09415  SlogP: -2.3761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178992  Sterimol/B1: 2.40683  Sterimol/B2: 3.65814  Sterimol/B3: 4.80662
  Sterimol/B4: 5.12413  Sterimol/L: 11.9553 
 
 Surface and Volume Properties
  Accessible surface: 419.489  Positive charged surface: 283.524  Negative charged surface: 135.965  Volume: 207
  Hydrophobic surface: 172.205  Hydrophilic surface: 247.284
 
 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.