MMsINC Database Search


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MMsINC code: MMs00958198

Type: Neutral
Formula: C₁₅H₁₃ClN₅+

SMILES:

Clc1cc(ccc1)C1n2c3c([nH+]c2N=C(N1)N)cccc3

InChI:

InChI=1/C15H12ClN5/c16-10-5-3-4-9(8-10)13-19-14(17)20-15-18-11-6-1-2-7-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-61.1052 kcal/mol

Physical Properties
Molecular Weight: 298.757 g/mol	logS: -5.05177	SlogP: 2.3006	Reactive groups: 0

Topological Properties
Globularity: 0.200578	Sterimol/B1: 3.58482	Sterimol/B2: 3.66211	Sterimol/B3: 5.44348
Sterimol/B4: 7.47253	Sterimol/L: 11.5662

Surface and Volume Properties
Accessible surface: 501.001	Positive charged surface: 286.076	Negative charged surface: 214.925	Volume: 268.875
Hydrophobic surface: 344.026	Hydrophilic surface: 156.975

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

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.