MMsINC Database Search


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MMsINC code: MMs00851158

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2ccccc2C)cc1

InChI:

InChI=1/C18H14ClN5/c1-12-4-2-3-5-16(12)23-17-15-10-22-24(18(15)21-11-20-17)14-8-6-13(19)7-9-14/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.157 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.87917	SlogP: 4.52092	Reactive groups: 0

Topological Properties
Globularity: 0.0127478	Sterimol/B1: 1.97267	Sterimol/B2: 2.48969	Sterimol/B3: 3.04233
Sterimol/B4: 6.79875	Sterimol/L: 18.4809

Surface and Volume Properties
Accessible surface: 570.125	Positive charged surface: 314.034	Negative charged surface: 250.803	Volume: 308.875
Hydrophobic surface: 505.911	Hydrophilic surface: 64.214

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.