MMsINC Database Search


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MMsINC code: MMs02658890

Type: Neutral
Formula: C₁₁H₁₀ClN₃O₂

SMILES:

ClC=1C(=O)NC(=O)N(Cc2ccccc2)C=1N

InChI:

InChI=1/C11H10ClN3O2/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,13H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7678 kcal/mol

Physical Properties
Molecular Weight: 251.673 g/mol	logS: -2.95191	SlogP: 1.4803	Reactive groups: 0

Topological Properties
Globularity: 0.158454	Sterimol/B1: 2.43228	Sterimol/B2: 4.17289	Sterimol/B3: 4.23411
Sterimol/B4: 4.61789	Sterimol/L: 11.9758

Surface and Volume Properties
Accessible surface: 420.09	Positive charged surface: 210.343	Negative charged surface: 209.747	Volume: 214.375
Hydrophobic surface: 261.513	Hydrophilic surface: 158.577

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.