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IBS-ZINC05216169

 MMsINC code: MMs01932053
Type: Neutral
Formula: C14H18N6O3
SMILES:   O(CC)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])N(C)C)cc1
InChI:   InChI=1/C14H18N6O3/c1-4-23-10-7-5-9(6-8-10)16-13-11(20(21)22)12(15)17-14(18-13)19(2)3/h5-8H,4H2,1-3H3,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.337 g/mol  logS: -3.94843  SlogP: 2.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346937  Sterimol/B1: 2.99931  Sterimol/B2: 3.2681  Sterimol/B3: 5.14231
  Sterimol/B4: 6.02698  Sterimol/L: 15.8185 
 
 Surface and Volume Properties
  Accessible surface: 559.69  Positive charged surface: 385.647  Negative charged surface: 174.042  Volume: 292
  Hydrophobic surface: 352.56  Hydrophilic surface: 207.13
 
 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.