MMsINC Database Search


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MMsINC code: MMs02816380

Type: Neutral
Formula: C₁₇H₁₁N₃

SMILES:

[nH]1c2c3c4c([nH]c3cnc2c2c1cccc2)cccc4

InChI:

InChI=1/C17H11N3/c1-3-7-12-10(5-1)15-14(19-12)9-18-16-11-6-2-4-8-13(11)20-17(15)16/h1-9,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.082 kcal/mol

Physical Properties
Molecular Weight: 257.296 g/mol	logS: -4.3687	SlogP: 4.3506	Reactive groups: 0

Topological Properties
Globularity: 7.45557e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09884	Sterimol/B3: 2.53939
Sterimol/B4: 7.39148	Sterimol/L: 14.8953

Surface and Volume Properties
Accessible surface: 470.105	Positive charged surface: 252.626	Negative charged surface: 199.964	Volume: 248.375
Hydrophobic surface: 413.664	Hydrophilic surface: 56.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.