MMsINC Database Search


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MMsINC code: MMs03231755

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(CC(n1nnc2c1cccc2)c1ccccc1)C

InChI:

InChI=1/C16H15N3O/c1-12(20)11-16(13-7-3-2-4-8-13)19-15-10-6-5-9-14(15)17-18-19/h2-10,16H,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2811 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.0392	SlogP: 3.0953	Reactive groups: 1

Topological Properties
Globularity: 0.220402	Sterimol/B1: 1.98522	Sterimol/B2: 3.71933	Sterimol/B3: 4.16495
Sterimol/B4: 8.14475	Sterimol/L: 13.2367

Surface and Volume Properties
Accessible surface: 493.272	Positive charged surface: 270.318	Negative charged surface: 222.954	Volume: 262.5
Hydrophobic surface: 426.182	Hydrophilic surface: 67.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.