MMsINC Database Search


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MMsINC code: MMs02212104

Type: Neutral
Formula: C₁₈H₁₃ClN₄O

SMILES:

Clc1ncccc1C(=O)Nc1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C18H13ClN4O/c19-17-16(7-4-12-20-17)18(24)21-13-8-10-15(11-9-13)23-22-14-5-2-1-3-6-14/h1-12H,(H,21,24)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.819 kcal/mol

Physical Properties
Molecular Weight: 336.782 g/mol	logS: -5.03508	SlogP: 5.4027	Reactive groups: 0

Topological Properties
Globularity: 0.00695041	Sterimol/B1: 2.77069	Sterimol/B2: 3.06813	Sterimol/B3: 3.97008
Sterimol/B4: 4.71503	Sterimol/L: 20.4375

Surface and Volume Properties
Accessible surface: 589.981	Positive charged surface: 298.772	Negative charged surface: 291.208	Volume: 308
Hydrophobic surface: 538.814	Hydrophilic surface: 51.167

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.