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IBS-ZINC04980791

 MMsINC code: MMs01909910
Type: Neutral
Formula: C12H19N5O4
SMILES:   O1CCN(CC1)c1nc(C)c([N+](=O)[O-])c(OCCNC)n1
InChI:   InChI=1/C12H19N5O4/c1-9-10(17(18)19)11(21-6-3-13-2)15-12(14-9)16-4-7-20-8-5-16/h13H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.315 g/mol  logS: -2.34057  SlogP: 0.12802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048329  Sterimol/B1: 2.00911  Sterimol/B2: 2.76724  Sterimol/B3: 3.38253
  Sterimol/B4: 9.41282  Sterimol/L: 14.9233 
 
 Surface and Volume Properties
  Accessible surface: 541.449  Positive charged surface: 416.532  Negative charged surface: 124.917  Volume: 270.5
  Hydrophobic surface: 398.851  Hydrophilic surface: 142.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01909911
IBS-ZINC04980791