MMsINC Database Search


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MMsINC code: MMs00824303

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C18H13N3O2/c22-17-15(10-12-11-19-16-9-5-4-8-14(12)16)18(23)21(20-17)13-6-2-1-3-7-13/h1-11,19H,(H,20,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0531 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.48752	SlogP: 2.6293	Reactive groups: 0

Topological Properties
Globularity: 0.0360846	Sterimol/B1: 2.69377	Sterimol/B2: 3.09074	Sterimol/B3: 3.91802
Sterimol/B4: 7.33408	Sterimol/L: 16.342

Surface and Volume Properties
Accessible surface: 527.223	Positive charged surface: 274.961	Negative charged surface: 247.117	Volume: 279.875
Hydrophobic surface: 396.275	Hydrophilic surface: 130.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.