MMsINC Database Search


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MMsINC code: MMs03106868

Type: Ionized
Formula: C₁₅H₁₅ClN₅+

SMILES:

Clc1ccccc1-c1cncnc1NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C15H14ClN5/c16-14-4-2-1-3-12(14)13-8-18-10-21-15(13)19-6-5-11-7-17-9-20-11/h1-4,7-10H,5-6H2,(H,17,20)(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6886 kcal/mol

Physical Properties
Molecular Weight: 300.773 g/mol	logS: -4.11825	SlogP: 2.59377	Reactive groups: 0

Topological Properties
Globularity: 0.100077	Sterimol/B1: 2.48479	Sterimol/B2: 3.15998	Sterimol/B3: 5.93428
Sterimol/B4: 8.01984	Sterimol/L: 14.2637

Surface and Volume Properties
Accessible surface: 547.594	Positive charged surface: 398.811	Negative charged surface: 148.782	Volume: 282.875
Hydrophobic surface: 366.235	Hydrophilic surface: 181.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs03106867
PUBCHEM-ZINC04239411