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IBS-ZINC06669516

 MMsINC code: MMs01964867
Type: Neutral
Formula: C9H8N4O5
SMILES:   o1nc2c(n1)ccc(NC(C(O)=O)C)c2[N+](=O)[O-]
InChI:   InChI=1/C9H8N4O5/c1-4(9(14)15)10-6-3-2-5-7(12-18-11-5)8(6)13(16)17/h2-4,10H,1H3,(H,14,15)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.186 g/mol  logS: -2.74927  SlogP: 1.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859877  Sterimol/B1: 2.20015  Sterimol/B2: 3.5059  Sterimol/B3: 3.84136
  Sterimol/B4: 5.84792  Sterimol/L: 12.9603 
 
 Surface and Volume Properties
  Accessible surface: 414.847  Positive charged surface: 189.603  Negative charged surface: 225.244  Volume: 196
  Hydrophobic surface: 122.293  Hydrophilic surface: 292.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01964868
IBS-ZINC06669516