MMsINC Database Search


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MMsINC code: MMs02159666

Type: Neutral
Formula: C₁₂H₁₅ClN₅+

SMILES:

Clc1c(nc(nc1NCC[NH3+])-c1cccnc1)C

InChI:

InChI=1/C12H14ClN5/c1-8-10(13)12(16-6-4-14)18-11(17-8)9-3-2-5-15-7-9/h2-3,5,7H,4,6,14H2,1H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0538 kcal/mol

Physical Properties
Molecular Weight: 264.74 g/mol	logS: -2.53763	SlogP: 1.15422	Reactive groups: 0

Topological Properties
Globularity: 0.0181582	Sterimol/B1: 2.06199	Sterimol/B2: 2.37897	Sterimol/B3: 2.38014
Sterimol/B4: 9.56165	Sterimol/L: 14.0486

Surface and Volume Properties
Accessible surface: 500.119	Positive charged surface: 357.351	Negative charged surface: 137.232	Volume: 250.125
Hydrophobic surface: 361.602	Hydrophilic surface: 138.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02159667
MAYBRIDGE-ZINC02557737