MMsINC Database Search


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MMsINC code: MMs02381880

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

n1c2c(cccc2)c(Nc2cccnc2)c2c1cccc2

InChI:

InChI=1/C18H13N3/c1-3-9-16-14(7-1)18(20-13-6-5-11-19-12-13)15-8-2-4-10-17(15)21-16/h1-12H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.357 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -4.18228	SlogP: 4.5266	Reactive groups: 0

Topological Properties
Globularity: 0.128728	Sterimol/B1: 2.47151	Sterimol/B2: 3.05236	Sterimol/B3: 4.14605
Sterimol/B4: 9.68251	Sterimol/L: 12.5575

Surface and Volume Properties
Accessible surface: 493.129	Positive charged surface: 293.836	Negative charged surface: 193.568	Volume: 266.75
Hydrophobic surface: 435.61	Hydrophilic surface: 57.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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.