MMsINC Database Search


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MMsINC code: MMs00004081

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O(Cc1ccccc1)c1cc(N)ccc1

InChI:

InChI=1/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9636 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.92404	SlogP: 3.1142	Reactive groups: 0

Topological Properties
Globularity: 0.0751754	Sterimol/B1: 3.39257	Sterimol/B2: 3.6171	Sterimol/B3: 3.61943
Sterimol/B4: 4.73182	Sterimol/L: 14.235

Surface and Volume Properties
Accessible surface: 437.465	Positive charged surface: 258.829	Negative charged surface: 178.636	Volume: 206.875
Hydrophobic surface: 366.888	Hydrophilic surface: 70.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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.