MMsINC Database Search


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MMsINC code: MMs02929488

Type: Neutral
Formula: C₁₂H₁₁ClN₄O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cnn(C)c1C(=O)N

InChI:

InChI=1/C12H11ClN4O2/c1-17-10(11(14)18)9(6-15-17)16-12(19)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4681 kcal/mol

Physical Properties
Molecular Weight: 278.699 g/mol	logS: -2.82425	SlogP: 1.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0208175	Sterimol/B1: 3.01798	Sterimol/B2: 3.07737	Sterimol/B3: 3.75657
Sterimol/B4: 5.12617	Sterimol/L: 15.6176

Surface and Volume Properties
Accessible surface: 488.878	Positive charged surface: 269.853	Negative charged surface: 219.024	Volume: 242.25
Hydrophobic surface: 336.07	Hydrophilic surface: 152.808

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.