MMsINC Database Search


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MMsINC code: MMs02144282

Type: Neutral
Formula: C₁₅H₁₀ClN₅

SMILES:

Clc1ccc(-n2nnnc2-c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C15H10ClN5/c16-10-5-7-11(8-6-10)21-15(18-19-20-21)13-9-17-14-4-2-1-3-12(13)14/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3273 kcal/mol

Physical Properties
Molecular Weight: 295.733 g/mol	logS: -4.76318	SlogP: 3.464	Reactive groups: 0

Topological Properties
Globularity: 0.0905316	Sterimol/B1: 2.31151	Sterimol/B2: 4.4065	Sterimol/B3: 5.07499
Sterimol/B4: 5.46583	Sterimol/L: 14.0065

Surface and Volume Properties
Accessible surface: 490.06	Positive charged surface: 193.922	Negative charged surface: 258.152	Volume: 261.875
Hydrophobic surface: 410.632	Hydrophilic surface: 79.428

Pharmacophoric Properties
Hydrogen bond donors: 1	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.