MMsINC Database Search


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MMsINC code: MMs01232762

Type: Neutral
Formula: C₁₇H₁₃Cl₂N₃O

SMILES:

Clc1cc(Nc2nc(nc(c2)C)-c2ccccc2O)ccc1Cl

InChI:

InChI=1/C17H13Cl2N3O/c1-10-8-16(21-11-6-7-13(18)14(19)9-11)22-17(20-10)12-4-2-3-5-15(12)23/h2-9,23H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.418 kcal/mol

Physical Properties
Molecular Weight: 346.217 g/mol	logS: -6.325	SlogP: 5.20802	Reactive groups: 0

Topological Properties
Globularity: 0.0338369	Sterimol/B1: 2.31221	Sterimol/B2: 2.79638	Sterimol/B3: 3.52904
Sterimol/B4: 9.87364	Sterimol/L: 14.6602

Surface and Volume Properties
Accessible surface: 562.322	Positive charged surface: 270.92	Negative charged surface: 285.563	Volume: 303.25
Hydrophobic surface: 487.01	Hydrophilic surface: 75.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.