MMsINC Database Search


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MMsINC code: MMs00567506

Type: Neutral
Formula: C₁₇H₁₃ClN₅+

SMILES:

Clc1ccc(Nc2n3c([nH+]c2-c2ncccc2)C=NC=C3)cc1

InChI:

InChI=1/C17H12ClN5/c18-12-4-6-13(7-5-12)21-17-16(14-3-1-2-8-20-14)22-15-11-19-9-10-23(15)17/h1-11,21H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9208 kcal/mol

Physical Properties
Molecular Weight: 322.779 g/mol	logS: -3.75129	SlogP: 3.6219	Reactive groups: 0

Topological Properties
Globularity: 0.0678207	Sterimol/B1: 3.1373	Sterimol/B2: 3.60278	Sterimol/B3: 3.92684
Sterimol/B4: 7.33616	Sterimol/L: 15.3213

Surface and Volume Properties
Accessible surface: 550.798	Positive charged surface: 345.817	Negative charged surface: 204.981	Volume: 297.125
Hydrophobic surface: 438.869	Hydrophilic surface: 111.929

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

MMs00567507
CHEMBLOCK-ZINC04632432