MMsINC Database Search


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MMsINC code: MMs02384233

Type: Neutral
Formula: C₁₄H₁₄ClN₃

SMILES:

ClCCNc1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C14H14ClN3/c15-10-11-16-12-6-8-14(9-7-12)18-17-13-4-2-1-3-5-13/h1-9,16H,10-11H2/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0058 kcal/mol

Physical Properties
Molecular Weight: 259.74 g/mol	logS: -3.83942	SlogP: 4.7527	Reactive groups: 1

Topological Properties
Globularity: 0.00513658	Sterimol/B1: 2.37408	Sterimol/B2: 2.37614	Sterimol/B3: 3.90486
Sterimol/B4: 4.54711	Sterimol/L: 18.0046

Surface and Volume Properties
Accessible surface: 520.52	Positive charged surface: 270.768	Negative charged surface: 249.752	Volume: 253.875
Hydrophobic surface: 428.059	Hydrophilic surface: 92.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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.