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PUBCHEM-ZINC06524731

 MMsINC code: MMs03782782
Type: Neutral
Formula: C10H11N3O5
SMILES:   O1C(C#N)(CO)C(O)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H11N3O5/c11-4-10(5-14)6(15)3-8(18-10)13-2-1-7(16)12-9(13)17/h1-2,6,8,14-15H,3,5H2,(H,12,16,17)/t6-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.214 g/mol  logS: -0.65333  SlogP: -1.58612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150843  Sterimol/B1: 3.4667  Sterimol/B2: 3.54045  Sterimol/B3: 4.02033
  Sterimol/B4: 4.78121  Sterimol/L: 12.2611 
 
 Surface and Volume Properties
  Accessible surface: 428.97  Positive charged surface: 251.255  Negative charged surface: 177.716  Volume: 210.875
  Hydrophobic surface: 166.347  Hydrophilic surface: 262.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03782783
PUBCHEM-ZINC06524731