MMsINC Database Search


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MMsINC code: MMs03099510

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1cc(ccc1)C1=NC(N)C(=O)Nc2c1cccc2

InChI:

InChI=1/C15H12ClN3O/c16-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)18-15(20)14(17)19-13/h1-8,14H,17H2,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.133 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.20977	SlogP: 2.4143	Reactive groups: 0

Topological Properties
Globularity: 0.144822	Sterimol/B1: 2.3505	Sterimol/B2: 2.58659	Sterimol/B3: 4.45631
Sterimol/B4: 7.57266	Sterimol/L: 12.1405

Surface and Volume Properties
Accessible surface: 478.614	Positive charged surface: 234.471	Negative charged surface: 244.143	Volume: 256
Hydrophobic surface: 352.227	Hydrophilic surface: 126.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.