MMsINC Database Search


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MMsINC code: MMs02143655

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O1Cc2c(C1)c1c(nc2C)c(ccc1)C

InChI:

InChI=1/C13H13NO/c1-8-4-3-5-10-12-7-15-6-11(12)9(2)14-13(8)10/h3-5H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.563 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.68588	SlogP: 3.41464	Reactive groups: 0

Topological Properties
Globularity: 0.0358435	Sterimol/B1: 2.47641	Sterimol/B2: 2.5134	Sterimol/B3: 3.07785
Sterimol/B4: 6.35962	Sterimol/L: 10.9534

Surface and Volume Properties
Accessible surface: 404.696	Positive charged surface: 269.351	Negative charged surface: 130.035	Volume: 203
Hydrophobic surface: 352.843	Hydrophilic surface: 51.853

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.