MMsINC Database Search


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MMsINC code: MMs01084720

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1cc(NC2=NN(C(=O)C2)c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8758 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.44915	SlogP: 3.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0239772	Sterimol/B1: 2.96091	Sterimol/B2: 2.9924	Sterimol/B3: 3.03613
Sterimol/B4: 6.86859	Sterimol/L: 15.6727

Surface and Volume Properties
Accessible surface: 499.69	Positive charged surface: 246.068	Negative charged surface: 253.622	Volume: 260.625
Hydrophobic surface: 427.395	Hydrophilic surface: 72.295

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.