MMsINC Database Search


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MMsINC code: MMs03086945

Type: Neutral
Formula: C₁₅H₁₁ClN₂

SMILES:

Clc1ccc(Nc2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C15H11ClN2/c16-12-6-8-13(9-7-12)17-15-10-5-11-3-1-2-4-14(11)18-15/h1-10H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0537 kcal/mol

Physical Properties
Molecular Weight: 254.72 g/mol	logS: -4.63929	SlogP: 4.6318	Reactive groups: 0

Topological Properties
Globularity: 0.0256176	Sterimol/B1: 2.44058	Sterimol/B2: 3.01969	Sterimol/B3: 3.46152
Sterimol/B4: 5.97925	Sterimol/L: 14.3488

Surface and Volume Properties
Accessible surface: 466.365	Positive charged surface: 220.32	Negative charged surface: 240.576	Volume: 239.125
Hydrophobic surface: 430.37	Hydrophilic surface: 35.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.