MMsINC Database Search


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MMsINC code: MMs00878387

Type: Tautomer
Formula: C₁₉H₁₅ClN₄

SMILES:

Clc1ccc(Nc2n3C=C(C=Cc3nc2-c2cccnc2)C)cc1

InChI:

InChI=1/C19H15ClN4/c1-13-4-9-17-23-18(14-3-2-10-21-11-14)19(24(17)12-13)22-16-7-5-15(20)6-8-16/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.919 kcal/mol

Physical Properties
Molecular Weight: 334.81 g/mol	logS: -4.43558	SlogP: 5.2297	Reactive groups: 0

Topological Properties
Globularity: 0.147515	Sterimol/B1: 3.08984	Sterimol/B2: 4.71925	Sterimol/B3: 5.00267
Sterimol/B4: 7.98793	Sterimol/L: 14.8469

Surface and Volume Properties
Accessible surface: 574.725	Positive charged surface: 313.794	Negative charged surface: 260.931	Volume: 314.5
Hydrophobic surface: 535.184	Hydrophilic surface: 39.541

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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Parent related molecule:

MMs00878386
CHEMDIV-ZINC02466473