MMsINC Database Search


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MMsINC code: MMs03255423

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(NC(=O)n2ccnc2Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C21H16ClN3O/c22-17-8-10-18(11-9-17)24-21(26)25-13-12-23-20(25)14-16-6-3-5-15-4-1-2-7-19(15)16/h1-13H,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.887 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -6.18242	SlogP: 5.36067	Reactive groups: 0

Topological Properties
Globularity: 0.0757282	Sterimol/B1: 3.33682	Sterimol/B2: 3.91736	Sterimol/B3: 4.71231
Sterimol/B4: 6.06251	Sterimol/L: 17.9443

Surface and Volume Properties
Accessible surface: 591.546	Positive charged surface: 312.39	Negative charged surface: 270.389	Volume: 338.75
Hydrophobic surface: 546.487	Hydrophilic surface: 45.059

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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Ions/Tautomers related molecules: no related molecules available.