MMsINC Database Search


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MMsINC code: MMs02926335

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1ccc(OCn2nc(cc2)C(=O)Nc2nc(cc(c2)C)C)cc1

InChI:

InChI=1/C18H17ClN4O2/c1-12-9-13(2)20-17(10-12)21-18(24)16-7-8-23(22-16)11-25-15-5-3-14(19)4-6-15/h3-10H,11H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4029 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -3.96278	SlogP: 4.10354	Reactive groups: 0

Topological Properties
Globularity: 0.0041981	Sterimol/B1: 2.21739	Sterimol/B2: 2.52466	Sterimol/B3: 2.57666
Sterimol/B4: 7.84104	Sterimol/L: 20.4219

Surface and Volume Properties
Accessible surface: 642.036	Positive charged surface: 351.877	Negative charged surface: 290.159	Volume: 329.375
Hydrophobic surface: 532.072	Hydrophilic surface: 109.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.