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IBS-ZINC04024172

 MMsINC code: MMs01874520
Type: Ionized
Formula: C10H11N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=C(C#N)C(=NC1=O)N
InChI:   InChI=1/C10H11N4O5/c11-1-4-2-14(10(18)13-8(4)12)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-16H,3H2,(H2,12,13,18)/q-1/t5-,6+,7+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.221 g/mol  logS: -0.53089  SlogP: -1.93612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125305  Sterimol/B1: 3.29249  Sterimol/B2: 3.68646  Sterimol/B3: 4.22833
  Sterimol/B4: 5.03642  Sterimol/L: 12.8302 
 
 Surface and Volume Properties
  Accessible surface: 442.985  Positive charged surface: 255.254  Negative charged surface: 187.731  Volume: 220.5
  Hydrophobic surface: 124.933  Hydrophilic surface: 318.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs01874519
IBS-ZINC04024172