MMsINC Database Search


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MMsINC code: MMs01955708

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1cnc(nc1-c1ccc(OC)cc1O)N

InChI:

InChI=1/C17H14ClN3O2/c1-23-12-6-7-13(15(22)8-12)16-14(9-20-17(19)21-16)10-2-4-11(18)5-3-10/h2-9,22H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3386 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -5.85464	SlogP: 3.7604	Reactive groups: 0

Topological Properties
Globularity: 0.124281	Sterimol/B1: 2.52427	Sterimol/B2: 3.35611	Sterimol/B3: 4.48772
Sterimol/B4: 8.45304	Sterimol/L: 14.2314

Surface and Volume Properties
Accessible surface: 537.71	Positive charged surface: 332.88	Negative charged surface: 200.111	Volume: 294.375
Hydrophobic surface: 383.378	Hydrophilic surface: 154.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.