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LOPAC-ZINC03812887

 MMsINC code: MMs02125860
Type: Ionized
Formula: C9H12N3O6-
SMILES:   O1C(CO)C(O)C([O-])C1[n+]1c[nH]c(C(=O)N)c1[O-]
InChI:   InChI=1/C9H12N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-14H,1H2,(H3,10,16,17)/q-1/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.21 g/mol  logS: -0.10963  SlogP: -2.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11487  Sterimol/B1: 2.65387  Sterimol/B2: 3.49705  Sterimol/B3: 4.73143
  Sterimol/B4: 6.02251  Sterimol/L: 12.5897 
 
 Surface and Volume Properties
  Accessible surface: 430.597  Positive charged surface: 277.615  Negative charged surface: 152.982  Volume: 207.75
  Hydrophobic surface: 130.203  Hydrophilic surface: 300.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs02125856
LOPAC-ZINC03812887