MMsINC Database Search


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MMsINC code: MMs02701387

Type: Neutral
Formula: C₁₈H₁₅ClN₄

SMILES:

Clc1ccc(cc1)CNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C18H15ClN4/c1-11-2-7-15-14(8-11)16-17(23-15)18(22-10-21-16)20-9-12-3-5-13(19)6-4-12/h2-8,10,23H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5355 kcal/mol

Physical Properties
Molecular Weight: 322.799 g/mol	logS: -5.47695	SlogP: 4.95142	Reactive groups: 0

Topological Properties
Globularity: 0.0376311	Sterimol/B1: 3.61579	Sterimol/B2: 3.62085	Sterimol/B3: 4.11042
Sterimol/B4: 6.32907	Sterimol/L: 18.2552

Surface and Volume Properties
Accessible surface: 582.461	Positive charged surface: 324.005	Negative charged surface: 252.827	Volume: 303
Hydrophobic surface: 479.154	Hydrophilic surface: 103.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.