MMsINC Database Search


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MMsINC code: MMs00853576

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

OC(=O)c1ccc(NCc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C16H15N3O2/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(7-9-12)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8931 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.06417	SlogP: 3.5092	Reactive groups: 0

Topological Properties
Globularity: 0.0585395	Sterimol/B1: 2.17351	Sterimol/B2: 3.46236	Sterimol/B3: 3.57707
Sterimol/B4: 6.48175	Sterimol/L: 17.62

Surface and Volume Properties
Accessible surface: 528.051	Positive charged surface: 321.791	Negative charged surface: 206.259	Volume: 268.625
Hydrophobic surface: 388.555	Hydrophilic surface: 139.496

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00853577
CHEMDIV-ZINC00432235