MMsINC Database Search


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MMsINC code: MMs03351570

Type: Neutral
Formula: C₁₈H₁₅ClN₅+

SMILES:

Clc1ccc(cc1)-c1c2[n+]([nH]c1)c(Nc1ccncc1)cc(n2)C

InChI:

InChI=1/C18H14ClN5/c1-12-10-17(23-15-6-8-20-9-7-15)24-18(22-12)16(11-21-24)13-2-4-14(19)5-3-13/h2-11H,1H3,(H,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.897 kcal/mol

Physical Properties
Molecular Weight: 336.806 g/mol	logS: -5.25066	SlogP: 3.91582	Reactive groups: 0

Topological Properties
Globularity: 0.0457291	Sterimol/B1: 1.969	Sterimol/B2: 3.10751	Sterimol/B3: 3.32697
Sterimol/B4: 7.87187	Sterimol/L: 18.2362

Surface and Volume Properties
Accessible surface: 582.366	Positive charged surface: 349.475	Negative charged surface: 232.891	Volume: 310.375
Hydrophobic surface: 483.367	Hydrophilic surface: 98.999

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: no related molecules available.