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FDA-ZINC01078622

 MMsINC code: MMs01725415
Type: Ionized
Formula: C8H11N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1N1C=NC(=NC1=O)N
InChI:   InChI=1/C8H11N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-14H,1H2,(H2,9,11,16)/q-1/t3-,4+,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.199 g/mol  logS: -0.30568  SlogP: -2.3578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119316  Sterimol/B1: 2.43212  Sterimol/B2: 3.90389  Sterimol/B3: 4.70705
  Sterimol/B4: 5.2946  Sterimol/L: 12.7582 
 
 Surface and Volume Properties
  Accessible surface: 408.081  Positive charged surface: 259.114  Negative charged surface: 148.967  Volume: 195.125
  Hydrophobic surface: 116.729  Hydrophilic surface: 291.352
 
 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:


MMs01725414
FDA-ZINC01078622