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MAYBRIDGE-ZINC00073405

 MMsINC code: MMs02127702
Type: Ionized
Formula: C10H16N5+
SMILES:   [NH2+]=C(NC(Nc1ccc(cc1)CC)=N)N
InChI:   InChI=1/C10H15N5/c1-2-7-3-5-8(6-4-7)14-10(13)15-9(11)12/h3-6H,2H2,1H3,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-91.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -3.12898  SlogP: -0.74096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339609  Sterimol/B1: 2.40322  Sterimol/B2: 2.56402  Sterimol/B3: 3.63421
  Sterimol/B4: 4.81083  Sterimol/L: 15.5285 
 
 Surface and Volume Properties
  Accessible surface: 456.128  Positive charged surface: 326.875  Negative charged surface: 129.253  Volume: 210.875
  Hydrophobic surface: 227.349  Hydrophilic surface: 228.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02127700
MAYBRIDGE-ZINC00073405