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PUBCHEM-ZINC06524731

 MMsINC code: MMs03782783
Type: Ionized
Formula: C10H10N3O5-
SMILES:   O1C(C#N)(C[O-])C(O)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H10N3O5/c11-4-10(5-14)6(15)3-8(18-10)13-2-1-7(16)12-9(13)17/h1-2,6,8,15H,3,5H2,(H,12,16,17)/q-1/t6-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.206 g/mol  logS: -0.72485  SlogP: -1.14792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152217  Sterimol/B1: 2.73465  Sterimol/B2: 3.77899  Sterimol/B3: 4.03525
  Sterimol/B4: 5.47876  Sterimol/L: 12.7364 
 
 Surface and Volume Properties
  Accessible surface: 422.376  Positive charged surface: 208.118  Negative charged surface: 214.258  Volume: 209.25
  Hydrophobic surface: 147.933  Hydrophilic surface: 274.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03782782
PUBCHEM-ZINC06524731