MMsINC Database Search


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MMsINC code: MMs01190727

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(Nc3ccc(OC)cc3)c2cc1)CC

InChI:

InChI=1/C17H16ClN3O/c1-3-16-20-15-10-11(18)4-9-14(15)17(21-16)19-12-5-7-13(22-2)8-6-12/h4-10H,3H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3667 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -5.04473	SlogP: 4.59777	Reactive groups: 0

Topological Properties
Globularity: 0.0548103	Sterimol/B1: 2.11048	Sterimol/B2: 2.49	Sterimol/B3: 4.35133
Sterimol/B4: 8.34658	Sterimol/L: 17.2763

Surface and Volume Properties
Accessible surface: 558.356	Positive charged surface: 330.224	Negative charged surface: 223	Volume: 294.625
Hydrophobic surface: 486.403	Hydrophilic surface: 71.953

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.