MMsINC Database Search


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MMsINC code: MMs02815273

Type: Neutral
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1cc2nc(n(c2cc1)CCc1ncccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0208 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -4.55335	SlogP: 4.65577	Reactive groups: 0

Topological Properties
Globularity: 0.0400616	Sterimol/B1: 2.37957	Sterimol/B2: 3.23117	Sterimol/B3: 3.3054
Sterimol/B4: 9.57683	Sterimol/L: 15.7465

Surface and Volume Properties
Accessible surface: 566.541	Positive charged surface: 321.279	Negative charged surface: 245.261	Volume: 317
Hydrophobic surface: 540.382	Hydrophilic surface: 26.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.