MMsINC Database Search


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MMsINC code: MMs02702047

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)CCC

InChI:

InChI=1/C13H14N2O/c1-2-5-12(16)15-11-8-3-6-10-7-4-9-14-13(10)11/h3-4,6-9H,2,5H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.244 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.89986	SlogP: 2.9734	Reactive groups: 0

Topological Properties
Globularity: 0.0179031	Sterimol/B1: 2.79699	Sterimol/B2: 2.82471	Sterimol/B3: 4.40524
Sterimol/B4: 5.47415	Sterimol/L: 14.5149

Surface and Volume Properties
Accessible surface: 457.255	Positive charged surface: 306.059	Negative charged surface: 144.677	Volume: 217.625
Hydrophobic surface: 376.166	Hydrophilic surface: 81.089

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.