MMsINC Database Search


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MMsINC code: MMs03234222

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)C(C)C

InChI:

InChI=1/C13H14N2O/c1-9(2)13(16)15-11-7-3-5-10-6-4-8-14-12(10)11/h3-9H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4517 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.58641	SlogP: 2.8293	Reactive groups: 0

Topological Properties
Globularity: 0.0508218	Sterimol/B1: 2.5186	Sterimol/B2: 4.06834	Sterimol/B3: 4.69557
Sterimol/B4: 5.12859	Sterimol/L: 13.2934

Surface and Volume Properties
Accessible surface: 437.488	Positive charged surface: 285.017	Negative charged surface: 146.615	Volume: 217
Hydrophobic surface: 353.469	Hydrophilic surface: 84.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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.