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IBS-ZINC02219777

 MMsINC code: MMs01806801
Type: Ionized
Formula: C12H19N4O+
SMILES:   O=C(C)c1cnc(nc1C)N1CC[NH+](CC1)C
InChI:   InChI=1/C12H18N4O/c1-9-11(10(2)17)8-13-12(14-9)16-6-4-15(3)5-7-16/h8H,4-7H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=50.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -1.46489  SlogP: -0.67768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414522  Sterimol/B1: 2.25111  Sterimol/B2: 3.10183  Sterimol/B3: 3.26986
  Sterimol/B4: 6.15952  Sterimol/L: 15.0377 
 
 Surface and Volume Properties
  Accessible surface: 474.024  Positive charged surface: 398.949  Negative charged surface: 75.0747  Volume: 243.25
  Hydrophobic surface: 361.379  Hydrophilic surface: 112.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01806800
IBS-ZINC02219777