MMsINC Database Search


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MMsINC code: MMs00603793

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13N3O/c22-17-10-9-12-5-1-2-6-13(12)14(17)11-19-18-20-15-7-3-4-8-16(15)21-18/h1-11,22H,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8211 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -5.84699	SlogP: 4.1723	Reactive groups: 0

Topological Properties
Globularity: 0.00114805	Sterimol/B1: 2.10818	Sterimol/B2: 2.20043	Sterimol/B3: 3.01567
Sterimol/B4: 7.07104	Sterimol/L: 16.6638

Surface and Volume Properties
Accessible surface: 528.789	Positive charged surface: 298.624	Negative charged surface: 219.093	Volume: 275.875
Hydrophobic surface: 417.954	Hydrophilic surface: 110.835

Pharmacophoric Properties
Hydrogen bond donors: 3	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.