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NCID-ZINC01590448

 MMsINC code: MMs02245405
Type: Neutral
Formula: C11H15N5O3
SMILES:   O(C(=O)Nc1[n+]([O-])c(nc(N2CCC=CC2)c1)N)C
InChI:   InChI=1/C11H15N5O3/c1-19-11(17)14-9-7-8(13-10(12)16(9)18)15-5-3-2-4-6-15/h2-3,7H,4-6H2,1H3,(H2,12,13)(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -2.30907  SlogP: 0.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519249  Sterimol/B1: 2.53052  Sterimol/B2: 2.97412  Sterimol/B3: 3.6841
  Sterimol/B4: 8.19872  Sterimol/L: 14.128 
 
 Surface and Volume Properties
  Accessible surface: 481.94  Positive charged surface: 358.626  Negative charged surface: 123.314  Volume: 235.625
  Hydrophobic surface: 247.777  Hydrophilic surface: 234.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.