MMsINC Database Search


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MMsINC code: MMs03175868

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=Nc1cc([nH]c1-c1ccccc1)-c1nccc2c1cccc2

InChI:

InChI=1/C19H13N3O/c23-22-17-12-16(21-18(17)14-7-2-1-3-8-14)19-15-9-5-4-6-13(15)10-11-20-19/h1-12,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2318 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.66394	SlogP: 5.2948	Reactive groups: 0

Topological Properties
Globularity: 0.030851	Sterimol/B1: 2.43714	Sterimol/B2: 3.612	Sterimol/B3: 3.78267
Sterimol/B4: 7.04295	Sterimol/L: 14.9334

Surface and Volume Properties
Accessible surface: 530	Positive charged surface: 261.644	Negative charged surface: 259.187	Volume: 286.125
Hydrophobic surface: 487.852	Hydrophilic surface: 42.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.