MMsINC Database Search


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MMsINC code: MMs03255385

Type: Neutral
Formula: C₁₅H₁₃ClN₄

SMILES:

Clc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1

InChI:

InChI=1/C15H13ClN4/c16-12-6-8-13(9-7-12)17-10-14-15(19-20-18-14)11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2031 kcal/mol

Physical Properties
Molecular Weight: 284.75 g/mol	logS: -4.18793	SlogP: 4.0036	Reactive groups: 0

Topological Properties
Globularity: 0.101262	Sterimol/B1: 2.54812	Sterimol/B2: 3.67669	Sterimol/B3: 3.85188
Sterimol/B4: 8.44692	Sterimol/L: 14.8637

Surface and Volume Properties
Accessible surface: 510.388	Positive charged surface: 252.022	Negative charged surface: 258.366	Volume: 263.625
Hydrophobic surface: 402.525	Hydrophilic surface: 107.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.