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PUBCHEM-ZINC05504370

 MMsINC code: MMs03290843
Type: Ionized
Formula: C10H16N5+
SMILES:   [NH2+](Cc1nccn1C)Cc1nccn1C
InChI:   InChI=1/C10H15N5/c1-14-5-3-12-9(14)7-11-8-10-13-4-6-15(10)2/h3-6,11H,7-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.33893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: 0.47101  SlogP: 0.6684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453871  Sterimol/B1: 2.31732  Sterimol/B2: 2.51413  Sterimol/B3: 3.69429
  Sterimol/B4: 5.70192  Sterimol/L: 14.0976 
 
 Surface and Volume Properties
  Accessible surface: 449.727  Positive charged surface: 383.168  Negative charged surface: 66.5594  Volume: 212.75
  Hydrophobic surface: 359.057  Hydrophilic surface: 90.67
 
 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:


MMs03290842
PUBCHEM-ZINC05504370