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PUBCHEM-ZINC06526087

 MMsINC code: MMs03783418
Type: Neutral
Formula: C8H12N4O5
SMILES:   O1C(CN)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)/t3-,5+,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.207 g/mol  logS: 0.26778  SlogP: -3.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207203  Sterimol/B1: 2.54349  Sterimol/B2: 3.87124  Sterimol/B3: 4.97541
  Sterimol/B4: 5.62302  Sterimol/L: 11.2804 
 
 Surface and Volume Properties
  Accessible surface: 410.593  Positive charged surface: 300.312  Negative charged surface: 110.281  Volume: 196.625
  Hydrophobic surface: 108.139  Hydrophilic surface: 302.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03783419
PUBCHEM-ZINC06526087