MMsINC Database Search


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MMsINC code: MMs02818248

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

o1cccc1\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13N3O/c1-2-6-17-16(5-1)20-18(21-17)13-7-9-14(10-8-13)19-12-15-4-3-11-22-15/h1-12H,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3898 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -6.16655	SlogP: 4.5735	Reactive groups: 0

Topological Properties
Globularity: 0.00846658	Sterimol/B1: 2.67051	Sterimol/B2: 2.74613	Sterimol/B3: 3.1764
Sterimol/B4: 4.924	Sterimol/L: 19.31

Surface and Volume Properties
Accessible surface: 556.101	Positive charged surface: 295.167	Negative charged surface: 260.934	Volume: 278.625
Hydrophobic surface: 487.269	Hydrophilic surface: 68.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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.