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MMsINC code: MMs00299364

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

o1c2c(ncnc2NC(Cc2ccccc2)C(O)=O)c2c1cccc2

InChI:

InChI=1/C19H15N3O3/c23-19(24)14(10-12-6-2-1-3-7-12)22-18-17-16(20-11-21-18)13-8-4-5-9-15(13)25-17/h1-9,11,14H,10H2,(H,23,24)(H,20,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4576 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -5.48148	SlogP: 3.48377	Reactive groups: 0

Topological Properties
Globularity: 0.135549	Sterimol/B1: 2.44142	Sterimol/B2: 3.49553	Sterimol/B3: 4.69029
Sterimol/B4: 8.96631	Sterimol/L: 14.6218

Surface and Volume Properties
Accessible surface: 580.329	Positive charged surface: 342.467	Negative charged surface: 230.77	Volume: 308.375
Hydrophobic surface: 420.921	Hydrophilic surface: 159.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00299365
ASINEX-ZINC04061683