MMsINC Database Search


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MMsINC code: MMs00700478

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C(C)c1cc2n(c3c(c2cc1)cccc3)C

InChI:

InChI=1/C15H13NO/c1-10(17)11-7-8-13-12-5-3-4-6-14(12)16(2)15(13)9-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2831 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.72774	SlogP: 3.8933	Reactive groups: 0

Topological Properties
Globularity: 0.0103938	Sterimol/B1: 2.37488	Sterimol/B2: 2.51282	Sterimol/B3: 4.01808
Sterimol/B4: 5.18551	Sterimol/L: 14.3522

Surface and Volume Properties
Accessible surface: 440.307	Positive charged surface: 246.876	Negative charged surface: 181.158	Volume: 227.375
Hydrophobic surface: 400.122	Hydrophilic surface: 40.185

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.