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IFLAB-ZINC01769178

 MMsINC code: MMs01985489
Type: Neutral
Formula: C9H14N5+
SMILES:   [nH+]1c2ncnc(NCCCC)c2[nH]c1
InChI:   InChI=1/C9H13N5/c1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.31565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -2.59947  SlogP: 0.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191296  Sterimol/B1: 2.37304  Sterimol/B2: 2.37456  Sterimol/B3: 3.55144
  Sterimol/B4: 5.50756  Sterimol/L: 14.2941 
 
 Surface and Volume Properties
  Accessible surface: 424.474  Positive charged surface: 362.085  Negative charged surface: 62.3892  Volume: 194.125
  Hydrophobic surface: 205.997  Hydrophilic surface: 218.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01985490
IFLAB-ZINC01769178