MMsINC Database Search


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MMsINC code: MMs02776328

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc2ncn(c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H16ClN3O2/c1-27-18-9-7-17(8-10-18)25-13-23-19-12-16(6-11-20(19)25)24-21(26)14-2-4-15(22)5-3-14/h2-13H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.242 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -6.27711	SlogP: 4.9398	Reactive groups: 0

Topological Properties
Globularity: 0.0146688	Sterimol/B1: 2.35667	Sterimol/B2: 2.86187	Sterimol/B3: 3.12971
Sterimol/B4: 6.6959	Sterimol/L: 21.8591

Surface and Volume Properties
Accessible surface: 644.259	Positive charged surface: 350.597	Negative charged surface: 293.662	Volume: 346.375
Hydrophobic surface: 566.049	Hydrophilic surface: 78.21

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.