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NCID-ZINC05540779

 MMsINC code: MMs02471748
Type: Neutral
Formula: C9H12N4O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C([N+](=O)[O-])C(=NC1=O)N
InChI:   InChI=1/C9H12N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8,14-16H,2H2,(H2,10,11,17)/t4-,5+,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.216 g/mol  logS: -0.89867  SlogP: -2.6637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0799853  Sterimol/B1: 2.94105  Sterimol/B2: 3.8547  Sterimol/B3: 4.42219
  Sterimol/B4: 5.20194  Sterimol/L: 11.8864 
 
 Surface and Volume Properties
  Accessible surface: 438.645  Positive charged surface: 258.292  Negative charged surface: 180.353  Volume: 219.375
  Hydrophobic surface: 98.7078  Hydrophilic surface: 339.9372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02471749
NCID-ZINC05540779