MMsINC Database Search


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MMsINC code: MMs00596692

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1NC(c2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C15H13NO/c17-14-10-12-8-4-5-9-13(12)15(16-14)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9202 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.48278	SlogP: 2.54377	Reactive groups: 0

Topological Properties
Globularity: 0.227237	Sterimol/B1: 2.57305	Sterimol/B2: 4.57168	Sterimol/B3: 4.7566
Sterimol/B4: 5.64017	Sterimol/L: 11.5278

Surface and Volume Properties
Accessible surface: 427.412	Positive charged surface: 235.217	Negative charged surface: 192.195	Volume: 224.125
Hydrophobic surface: 357.495	Hydrophilic surface: 69.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.