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MMsINC code: MMs02184369

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC=1c2c(N(C)C(=O)C=1/C(=N\Cc1ccncc1)/C)cccc2

InChI:

InChI=1/C18H17N3O2/c1-12(20-11-13-7-9-19-10-8-13)16-17(22)14-5-3-4-6-15(14)21(2)18(16)23/h3-10,22H,11H2,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3868 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -2.73611	SlogP: 3.2546	Reactive groups: 0

Topological Properties
Globularity: 0.122813	Sterimol/B1: 2.10892	Sterimol/B2: 3.68113	Sterimol/B3: 5.56603
Sterimol/B4: 6.97192	Sterimol/L: 15.3144

Surface and Volume Properties
Accessible surface: 545.012	Positive charged surface: 376.205	Negative charged surface: 168.807	Volume: 299.375
Hydrophobic surface: 458.259	Hydrophilic surface: 86.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02184370
MDPI-ZINC04235397