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PUBCHEM-ZINC06526087

 MMsINC code: MMs03783419
Type: Ionized
Formula: C8H13N4O5+
SMILES:   O1C(C[NH3+])C(O)C(O)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C8H12N4O5/c9-1-3-5(14)6(15)7(17-3)12-8(16)11-4(13)2-10-12/h2-3,5-7,14-15H,1,9H2,(H,11,13,16)/p+1/t3-,5+,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.215 g/mol  logS: 0.29217  SlogP: -3.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137031  Sterimol/B1: 2.23907  Sterimol/B2: 3.74914  Sterimol/B3: 4.4022
  Sterimol/B4: 4.7391  Sterimol/L: 12.297 
 
 Surface and Volume Properties
  Accessible surface: 418.164  Positive charged surface: 308.708  Negative charged surface: 109.457  Volume: 199.375
  Hydrophobic surface: 110.829  Hydrophilic surface: 307.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03783418
PUBCHEM-ZINC06526087