MMsINC Database Search


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MMsINC code: MMs02280444

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

O1c2c(OC1)cc1[nH]c3c(CCN4C3=Nc3c(cccc3)C4=O)c1c2

InChI:

InChI=1/C19H13N3O3/c23-19-11-3-1-2-4-13(11)21-18-17-10(5-6-22(18)19)12-7-15-16(25-9-24-15)8-14(12)20-17/h1-4,7-8,20H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6065 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -4.43515	SlogP: 2.98677	Reactive groups: 0

Topological Properties
Globularity: 0.0139987	Sterimol/B1: 2.6747	Sterimol/B2: 3.27086	Sterimol/B3: 3.92658
Sterimol/B4: 5.3961	Sterimol/L: 17.885

Surface and Volume Properties
Accessible surface: 538.063	Positive charged surface: 337.616	Negative charged surface: 195.038	Volume: 291.375
Hydrophobic surface: 403.953	Hydrophilic surface: 134.11

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: no related molecules available.