MMsINC Database Search


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MMsINC code: MMs01230436

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

Oc1cc2nc(cc(c2cc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.294 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.35124	SlogP: 3.91582	Reactive groups: 0

Topological Properties
Globularity: 0.0631886	Sterimol/B1: 1.99188	Sterimol/B2: 2.7054	Sterimol/B3: 3.23158
Sterimol/B4: 8.89657	Sterimol/L: 12.5333

Surface and Volume Properties
Accessible surface: 460.307	Positive charged surface: 264.719	Negative charged surface: 185.998	Volume: 236.25
Hydrophobic surface: 390.885	Hydrophilic surface: 69.422

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.