MMsINC Database Search


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MMsINC code: MMs03106428

Type: Neutral
Formula: C₁₈H₁₁ClN₄O

SMILES:

Clc1cc(ccc1)C1=Nc2c(ncnc2)N(C1=O)c1ccccc1

InChI:

InChI=1/C18H11ClN4O/c19-13-6-4-5-12(9-13)16-18(24)23(14-7-2-1-3-8-14)17-15(22-16)10-20-11-21-17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.292 kcal/mol

Physical Properties
Molecular Weight: 334.766 g/mol	logS: -5.62563	SlogP: 3.9291	Reactive groups: 0

Topological Properties
Globularity: 0.0625297	Sterimol/B1: 2.43176	Sterimol/B2: 3.353	Sterimol/B3: 3.56584
Sterimol/B4: 8.21246	Sterimol/L: 15.3265

Surface and Volume Properties
Accessible surface: 547.979	Positive charged surface: 300.384	Negative charged surface: 247.596	Volume: 295.375
Hydrophobic surface: 462.643	Hydrophilic surface: 85.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.