MMsINC Database Search


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MMsINC code: MMs01745065

Type: Neutral
Formula: C₁₉H₁₃ClN₄

SMILES:

Clc1ccccc1Nc1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C19H13ClN4/c20-14-8-2-4-10-16(14)23-18-13-7-1-3-9-15(13)22-19(24-18)17-11-5-6-12-21-17/h1-12H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.952 kcal/mol

Physical Properties
Molecular Weight: 332.794 g/mol	logS: -6.19661	SlogP: 5.0888	Reactive groups: 0

Topological Properties
Globularity: 0.0194383	Sterimol/B1: 2.55787	Sterimol/B2: 2.69617	Sterimol/B3: 3.33654
Sterimol/B4: 11.3493	Sterimol/L: 13.594

Surface and Volume Properties
Accessible surface: 555.464	Positive charged surface: 288.465	Negative charged surface: 261.464	Volume: 308.25
Hydrophobic surface: 509.987	Hydrophilic surface: 45.477

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.