MMsINC Database Search


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MMsINC code: MMs02696812

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1Nc1ncccc1)cccc2

InChI:

InChI=1/C19H15ClN4/c20-15-10-8-14(9-11-15)13-24-17-6-2-1-5-16(17)22-19(24)23-18-7-3-4-12-21-18/h1-12H,13H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9477 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -5.47596	SlogP: 5.143	Reactive groups: 0

Topological Properties
Globularity: 0.105068	Sterimol/B1: 2.44245	Sterimol/B2: 3.85925	Sterimol/B3: 4.36528
Sterimol/B4: 10.8019	Sterimol/L: 13.9005

Surface and Volume Properties
Accessible surface: 574.944	Positive charged surface: 307.099	Negative charged surface: 267.845	Volume: 315.375
Hydrophobic surface: 522.934	Hydrophilic surface: 52.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.