MMsINC Database Search


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MMsINC code: MMs00680163

Type: Neutral
Formula: C₂₄H₁₆N₄O₃

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1cn(nc1-c1cc2c(cc1)cccc2)-c1ccccc1

InChI:

InChI=1/C24H16N4O3/c29-22-20(23(30)26-24(31)25-22)13-18-14-28(19-8-2-1-3-9-19)27-21(18)17-11-10-15-6-4-5-7-16(15)12-17/h1-14H,(H2,25,26,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8221 kcal/mol

Physical Properties
Molecular Weight: 408.417 g/mol	logS: -7.23807	SlogP: 3.4419	Reactive groups: 0

Topological Properties
Globularity: 0.0348205	Sterimol/B1: 2.80299	Sterimol/B2: 2.82722	Sterimol/B3: 3.67442
Sterimol/B4: 11.7831	Sterimol/L: 16.804

Surface and Volume Properties
Accessible surface: 658.162	Positive charged surface: 329.904	Negative charged surface: 316.42	Volume: 368.75
Hydrophobic surface: 457.169	Hydrophilic surface: 200.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.