MMsINC Database Search


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MMsINC code: MMs02505890

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc\2c1COC/C/2=C\c1cc(Cl)ccc1)N

InChI:

InChI=1/C20H15Cl2N3O/c21-15-5-1-3-12(8-15)7-14-10-26-11-17-18(24-20(23)25-19(14)17)13-4-2-6-16(22)9-13/h1-9H,10-11H2,(H2,23,24,25)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5373 kcal/mol

Physical Properties
Molecular Weight: 384.266 g/mol	logS: -7.14895	SlogP: 5.3698	Reactive groups: 0

Topological Properties
Globularity: 0.0416535	Sterimol/B1: 2.7988	Sterimol/B2: 4.6368	Sterimol/B3: 5.04462
Sterimol/B4: 5.79502	Sterimol/L: 17.955

Surface and Volume Properties
Accessible surface: 608.897	Positive charged surface: 298.79	Negative charged surface: 307.576	Volume: 336.125
Hydrophobic surface: 468.82	Hydrophilic surface: 140.077

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.