MMsINC Database Search


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MMsINC code: MMs02802291

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O1c2cc(Nc3n4c(nc3CC)C=CC=C4)ccc2OC1

InChI:

InChI=1/C16H15N3O2/c1-2-12-16(19-8-4-3-5-15(19)18-12)17-11-6-7-13-14(9-11)21-10-20-13/h3-9,17H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.635 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.01756	SlogP: 3.41527	Reactive groups: 0

Topological Properties
Globularity: 0.102323	Sterimol/B1: 2.54697	Sterimol/B2: 2.98047	Sterimol/B3: 4.26407
Sterimol/B4: 9.04333	Sterimol/L: 14.212

Surface and Volume Properties
Accessible surface: 508.272	Positive charged surface: 329.709	Negative charged surface: 178.563	Volume: 266.625
Hydrophobic surface: 402.663	Hydrophilic surface: 105.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.