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PUBCHEM-ZINC04306035

 MMsINC code: MMs03112616
Type: Neutral
Formula: C14H22N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC=C)N1CC(CC(C1)C)C
InChI:   InChI=1/C14H22N6O2/c1-4-5-16-14-17-12(15)11(20(21)22)13(18-14)19-7-9(2)6-10(3)8-19/h4,9-10H,1,5-8H2,2-3H3,(H3,15,16,17,18)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=54.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -3.4009  SlogP: 2.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123568  Sterimol/B1: 2.41867  Sterimol/B2: 2.46822  Sterimol/B3: 6.01041
  Sterimol/B4: 7.53016  Sterimol/L: 14.9179 
 
 Surface and Volume Properties
  Accessible surface: 561.643  Positive charged surface: 384.818  Negative charged surface: 176.826  Volume: 293.125
  Hydrophobic surface: 285.943  Hydrophilic surface: 275.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.