MMsINC Database Search


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MMsINC code: MMs03244570

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O=C1N2CCC(=NC2=Nc2c1cccc2)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H14N4O3/c23-16-11-5-1-3-7-13(11)20-18-21-15(9-10-22(16)18)19-14-8-4-2-6-12(14)17(24)25/h1-8H,9-10H2,(H,24,25)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2217 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -4.23278	SlogP: 2.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0381309	Sterimol/B1: 2.78938	Sterimol/B2: 3.69259	Sterimol/B3: 4.23444
Sterimol/B4: 5.90964	Sterimol/L: 16.212

Surface and Volume Properties
Accessible surface: 551.059	Positive charged surface: 336.057	Negative charged surface: 215.001	Volume: 300.375
Hydrophobic surface: 394.836	Hydrophilic surface: 156.223

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03244571
PUBCHEM-ZINC05338573