MMsINC Database Search


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MMsINC code: MMs00805318

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1cc(NC(=O)NC=2N(C)C(=O)N(C=2C)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4569 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -4.63723	SlogP: 4.2225	Reactive groups: 0

Topological Properties
Globularity: 0.0861635	Sterimol/B1: 2.1739	Sterimol/B2: 3.26614	Sterimol/B3: 5.99337
Sterimol/B4: 6.55216	Sterimol/L: 18.0175

Surface and Volume Properties
Accessible surface: 605.64	Positive charged surface: 337.381	Negative charged surface: 268.259	Volume: 326.75
Hydrophobic surface: 515.971	Hydrophilic surface: 89.669

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