MMsINC Database Search


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MMsINC code: MMs00859259

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccccc1C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C21H16ClN3O/c1-14-5-4-12-25-13-19(24-20(14)25)15-8-10-16(11-9-15)23-21(26)17-6-2-3-7-18(17)22/h2-13H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4674 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -5.73213	SlogP: 5.3434	Reactive groups: 0

Topological Properties
Globularity: 0.00930006	Sterimol/B1: 2.23852	Sterimol/B2: 2.43383	Sterimol/B3: 3.80415
Sterimol/B4: 6.79649	Sterimol/L: 20.0724

Surface and Volume Properties
Accessible surface: 624.277	Positive charged surface: 315.789	Negative charged surface: 308.488	Volume: 337
Hydrophobic surface: 572.984	Hydrophilic surface: 51.293

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.