MMsINC Database Search


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MMsINC code: MMs02322366

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

OC(=O)c1ccc(NCc2[nH]c3c(n2)cc2c(c3)cccc2)cc1

InChI:

InChI=1/C19H15N3O2/c23-19(24)12-5-7-15(8-6-12)20-11-18-21-16-9-13-3-1-2-4-14(13)10-17(16)22-18/h1-10,20H,11H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6287 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.04804	SlogP: 4.2928	Reactive groups: 0

Topological Properties
Globularity: 0.0370551	Sterimol/B1: 3.05088	Sterimol/B2: 3.47388	Sterimol/B3: 3.88756
Sterimol/B4: 4.25993	Sterimol/L: 20.0238

Surface and Volume Properties
Accessible surface: 578.933	Positive charged surface: 323.308	Negative charged surface: 244.554	Volume: 300.75
Hydrophobic surface: 415.438	Hydrophilic surface: 163.495

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs02322367
NCID-ZINC01689962