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IBS-ZINC05176689

 MMsINC code: MMs01927435
Type: Neutral
Formula: C12H20N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(C)C)N1CC(CCC1)C
InChI:   InChI=1/C12H20N6O2/c1-8-5-4-6-17(7-8)11-9(18(19)20)10(13)14-12(15-11)16(2)3/h8H,4-7H2,1-3H3,(H2,13,14,15)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.332 g/mol  logS: -2.83385  SlogP: 1.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156119  Sterimol/B1: 2.45192  Sterimol/B2: 4.04037  Sterimol/B3: 6.04274
  Sterimol/B4: 6.52836  Sterimol/L: 12.9394 
 
 Surface and Volume Properties
  Accessible surface: 512.385  Positive charged surface: 393.205  Negative charged surface: 119.18  Volume: 263
  Hydrophobic surface: 330.181  Hydrophilic surface: 182.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.