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IBS-ZINC05219527

 MMsINC code: MMs01932766
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])N1CCCC1)C
InChI:   InChI=1/C14H22N6O3/c1-9-7-19(8-10(2)23-9)13-11(20(21)22)12(15)16-14(17-13)18-5-3-4-6-18/h9-10H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -3.37621  SlogP: 1.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148402  Sterimol/B1: 2.41927  Sterimol/B2: 2.57456  Sterimol/B3: 6.05873
  Sterimol/B4: 7.49195  Sterimol/L: 14.2399 
 
 Surface and Volume Properties
  Accessible surface: 551.311  Positive charged surface: 402.504  Negative charged surface: 148.806  Volume: 296
  Hydrophobic surface: 330.174  Hydrophilic surface: 221.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.