MMsINC Database Search


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MMsINC code: MMs02117653

Type: Neutral
Formula: C₁₆H₁₃ClN₄O

SMILES:

Clc1cc(NC(=O)Nc2ccccc2-n2ccnc2)ccc1

InChI:

InChI=1/C16H13ClN4O/c17-12-4-3-5-13(10-12)19-16(22)20-14-6-1-2-7-15(14)21-9-8-18-11-21/h1-11H,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4284 kcal/mol

Physical Properties
Molecular Weight: 312.76 g/mol	logS: -4.30843	SlogP: 4.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0509109	Sterimol/B1: 2.52448	Sterimol/B2: 2.54886	Sterimol/B3: 4.65722
Sterimol/B4: 8.28061	Sterimol/L: 14.642

Surface and Volume Properties
Accessible surface: 533.11	Positive charged surface: 287.407	Negative charged surface: 245.703	Volume: 285
Hydrophobic surface: 453.35	Hydrophilic surface: 79.76

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.