MMsINC Database Search


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MMsINC code: MMs02142107

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c[nH]nc1-c1ccccc1

InChI:

InChI=1/C18H13N3O/c22-18-15(14-8-4-5-9-16(14)20-18)10-13-11-19-21-17(13)12-6-2-1-3-7-12/h1-11H,(H,19,21)(H,20,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2963 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -4.8239	SlogP: 3.5694	Reactive groups: 0

Topological Properties
Globularity: 0.0960738	Sterimol/B1: 2.50878	Sterimol/B2: 3.62964	Sterimol/B3: 4.58169
Sterimol/B4: 6.49677	Sterimol/L: 14.5428

Surface and Volume Properties
Accessible surface: 505.697	Positive charged surface: 278.53	Negative charged surface: 227.167	Volume: 275
Hydrophobic surface: 354.29	Hydrophilic surface: 151.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.