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KEYORGANICS-ZINC04024736

 MMsINC code: MMs02117007
Type: Ionized
Formula: C12H18N5S+
SMILES:   s1c(cnc1N1CC[NH+](CC1)C)Cn1ccnc1
InChI:   InChI=1/C12H17N5S/c1-15-4-6-17(7-5-15)12-14-8-11(18-12)9-16-3-2-13-10-16/h2-3,8,10H,4-7,9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=50.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.377 g/mol  logS: -1.22505  SlogP: -0.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881369  Sterimol/B1: 2.84921  Sterimol/B2: 3.35705  Sterimol/B3: 4.6012
  Sterimol/B4: 5.38308  Sterimol/L: 14.6709 
 
 Surface and Volume Properties
  Accessible surface: 496.431  Positive charged surface: 419.122  Negative charged surface: 77.3088  Volume: 258.25
  Hydrophobic surface: 373.881  Hydrophilic surface: 122.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02117005
KEYORGANICS-ZINC04024736