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NCID-ZINC01684430

 MMsINC code: MMs02317860
Type: Ionized
Formula: C13H17N4O5+
SMILES:   O1C(CN(\N=C\C=C\c2oc([N+](=O)[O-])cc2)C1=O)C[NH+](C)C
InChI:   InChI=1/C13H16N4O5/c1-15(2)8-11-9-16(13(18)22-11)14-7-3-4-10-5-6-12(21-10)17(19)20/h3-7,11H,8-9H2,1-2H3/p+1/b4-3+,14-7+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.302 g/mol  logS: -3.1223  SlogP: 0.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428314  Sterimol/B1: 3.34995  Sterimol/B2: 3.81203  Sterimol/B3: 4.05348
  Sterimol/B4: 5.2247  Sterimol/L: 18.9269 
 
 Surface and Volume Properties
  Accessible surface: 575.014  Positive charged surface: 358.387  Negative charged surface: 216.628  Volume: 278.5
  Hydrophobic surface: 321.455  Hydrophilic surface: 253.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02317859
NCID-ZINC01684430