MMsINC Database Search


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MMsINC code: MMs00129209

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)C)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C16H15N3O/c1-12-6-8-13(9-7-12)18-16(20)10-19-11-17-14-4-2-3-5-15(14)19/h2-9,11H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.707 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.16894	SlogP: 3.24982	Reactive groups: 0

Topological Properties
Globularity: 0.108816	Sterimol/B1: 2.98277	Sterimol/B2: 2.98481	Sterimol/B3: 4.78449
Sterimol/B4: 5.43912	Sterimol/L: 15.4586

Surface and Volume Properties
Accessible surface: 515.596	Positive charged surface: 317.756	Negative charged surface: 197.84	Volume: 262.5
Hydrophobic surface: 453.181	Hydrophilic surface: 62.415

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.