MMsINC Database Search


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MMsINC code: MMs03106905

Type: Neutral
Formula: C₁₃H₉ClN₄

SMILES:

Clc1ccccc1-c1nc(-n2ccnc2)ccn1

InChI:

InChI=1/C13H9ClN4/c14-11-4-2-1-3-10(11)13-16-6-5-12(17-13)18-8-7-15-9-18/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5328 kcal/mol

Physical Properties
Molecular Weight: 256.696 g/mol	logS: -4.34104	SlogP: 2.9827	Reactive groups: 0

Topological Properties
Globularity: 7.50605e-07	Sterimol/B1: 2.09975	Sterimol/B2: 2.10076	Sterimol/B3: 2.66568
Sterimol/B4: 7.10382	Sterimol/L: 13.6084

Surface and Volume Properties
Accessible surface: 445.401	Positive charged surface: 256.304	Negative charged surface: 183.561	Volume: 231.625
Hydrophobic surface: 385.744	Hydrophilic surface: 59.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.