MMsINC Database Search


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MMsINC code: MMs03452426

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C1c2c(CCc3c1cncc3)cccc2

InChI:

InChI=1/C14H11NO/c16-14-12-4-2-1-3-10(12)5-6-11-7-8-15-9-13(11)14/h1-4,7-9H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2846 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.04535	SlogP: 2.41114	Reactive groups: 0

Topological Properties
Globularity: 0.108496	Sterimol/B1: 2.21723	Sterimol/B2: 3.82884	Sterimol/B3: 4.29148
Sterimol/B4: 4.47789	Sterimol/L: 12.2383

Surface and Volume Properties
Accessible surface: 402.646	Positive charged surface: 250.143	Negative charged surface: 152.503	Volume: 205.625
Hydrophobic surface: 356.754	Hydrophilic surface: 45.892

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.