MMsINC Database Search


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MMsINC code: MMs02696758

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccccc1Cn1c2c(nc1Nc1ncccc1)cccc2

InChI:

InChI=1/C19H15ClN4/c20-15-8-2-1-7-14(15)13-24-17-10-4-3-9-16(17)22-19(24)23-18-11-5-6-12-21-18/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)=86.6004 kcal/mol

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

Topological Properties
Globularity: 0.0987572	Sterimol/B1: 2.28479	Sterimol/B2: 2.86296	Sterimol/B3: 4.454
Sterimol/B4: 10.2779	Sterimol/L: 14.0721

Surface and Volume Properties
Accessible surface: 547.345	Positive charged surface: 305.294	Negative charged surface: 242.051	Volume: 312
Hydrophobic surface: 488.747	Hydrophilic surface: 58.598

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.