MMsINC Database Search


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MMsINC code: MMs03741183

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

o1c(cnc1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H13NO/c1-12-17-11-16(18-12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0745 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -5.01326	SlogP: 4.31702	Reactive groups: 0

Topological Properties
Globularity: 0.00309743	Sterimol/B1: 2.10302	Sterimol/B2: 2.51222	Sterimol/B3: 3.01034
Sterimol/B4: 4.90311	Sterimol/L: 16.7003

Surface and Volume Properties
Accessible surface: 479.701	Positive charged surface: 267.636	Negative charged surface: 200.994	Volume: 241.625
Hydrophobic surface: 442.243	Hydrophilic surface: 37.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.