MMsINC Database Search


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MMsINC code: MMs00161505

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

o1c2c(nc1-c1cc(ccc1)C)cccc2

InChI:

InChI=1/C14H11NO/c1-10-5-4-6-11(9-10)14-15-12-7-2-3-8-13(12)16-14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9466 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -5.17447	SlogP: 3.80322	Reactive groups: 0

Topological Properties
Globularity: 0.00468401	Sterimol/B1: 2.10325	Sterimol/B2: 2.47773	Sterimol/B3: 2.51216
Sterimol/B4: 6.04966	Sterimol/L: 14.0156

Surface and Volume Properties
Accessible surface: 436.499	Positive charged surface: 244.757	Negative charged surface: 191.743	Volume: 210
Hydrophobic surface: 397.772	Hydrophilic surface: 38.727

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.