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MMsINC code: MMs01314132

Type: Tautomer
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1ccccc1\C=N/NC(=O)c1nc2n(C=CC=C2)c1C

InChI:

InChI=1/C16H13ClN4O/c1-11-15(19-14-8-4-5-9-21(11)14)16(22)20-18-10-12-6-2-3-7-13(12)17/h2-10H,1H3,(H,20,22)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.378 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -3.96959	SlogP: 3.10632	Reactive groups: 0

Topological Properties
Globularity: 0.0258501	Sterimol/B1: 2.23173	Sterimol/B2: 2.86744	Sterimol/B3: 3.7478
Sterimol/B4: 7.67367	Sterimol/L: 15.5182

Surface and Volume Properties
Accessible surface: 542.354	Positive charged surface: 275.267	Negative charged surface: 267.087	Volume: 285
Hydrophobic surface: 453.681	Hydrophilic surface: 88.673

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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Parent related molecule:

MMs01314131
ENAMINE-ZINC03222269