MMsINC Database Search


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MMsINC code: MMs02108931

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc2nc(n(c2cc1)Cc1ccccc1)C1=CC=CNC1=O

InChI:

InChI=1/C19H14ClN3O/c20-14-8-9-17-16(11-14)22-18(15-7-4-10-21-19(15)24)23(17)12-13-5-2-1-3-6-13/h1-11H,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4704 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -5.11555	SlogP: 4.0313	Reactive groups: 0

Topological Properties
Globularity: 0.167442	Sterimol/B1: 2.38327	Sterimol/B2: 3.17689	Sterimol/B3: 4.61145
Sterimol/B4: 8.967	Sterimol/L: 14.7912

Surface and Volume Properties
Accessible surface: 543.812	Positive charged surface: 260.515	Negative charged surface: 283.298	Volume: 310
Hydrophobic surface: 450.04	Hydrophilic surface: 93.772

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.