MMsINC Database Search


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MMsINC code: MMs02132326

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C/1c2c(CC\C\1=C\c1cccnc1)cccc2

InChI:

InChI=1/C16H13NO/c18-16-14(10-12-4-3-9-17-11-12)8-7-13-5-1-2-6-15(13)16/h1-6,9-11H,7-8H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9588 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.0942	SlogP: 3.29407	Reactive groups: 1

Topological Properties
Globularity: 0.0610083	Sterimol/B1: 2.96136	Sterimol/B2: 3.11977	Sterimol/B3: 3.46933
Sterimol/B4: 5.09408	Sterimol/L: 14.6403

Surface and Volume Properties
Accessible surface: 454.653	Positive charged surface: 282.988	Negative charged surface: 171.665	Volume: 237.375
Hydrophobic surface: 402.065	Hydrophilic surface: 52.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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.