MMsINC Database Search


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MMsINC code: MMs01207501

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NCc3occc3)c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H16ClN3O/c1-13-4-6-14(7-5-13)19-23-18-11-15(21)8-9-17(18)20(24-19)22-12-16-3-2-10-25-16/h2-11H,12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6239 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -7.65548	SlogP: 5.73012	Reactive groups: 0

Topological Properties
Globularity: 0.023711	Sterimol/B1: 3.00807	Sterimol/B2: 3.03635	Sterimol/B3: 3.4723
Sterimol/B4: 10.6482	Sterimol/L: 16.3429

Surface and Volume Properties
Accessible surface: 618.877	Positive charged surface: 295.712	Negative charged surface: 312.545	Volume: 330.75
Hydrophobic surface: 561.437	Hydrophilic surface: 57.44

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.