MMsINC Database Search


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MMsINC code: MMs01906419

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1cc2oc(nc2cc1)N\N=C(\C)/c1ccccc1

InChI:

InChI=1/C15H12ClN3O/c1-10(11-5-3-2-4-6-11)18-19-15-17-13-8-7-12(16)9-14(13)20-15/h2-9H,1H3,(H,17,19)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9107 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -5.27911	SlogP: 4.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0029036	Sterimol/B1: 1.98328	Sterimol/B2: 2.10325	Sterimol/B3: 2.51212
Sterimol/B4: 7.21301	Sterimol/L: 16.6666

Surface and Volume Properties
Accessible surface: 523.723	Positive charged surface: 257.223	Negative charged surface: 266.5	Volume: 260.5
Hydrophobic surface: 444.789	Hydrophilic surface: 78.934

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.