MMsINC Database Search


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MMsINC code: MMs02138790

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1-2c(ccc1)C(Nc1c-2cccc1)c1cccnc1

InChI:

InChI=1/C16H13N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11,16,18H/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6159 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -2.12751	SlogP: 3.4827	Reactive groups: 0

Topological Properties
Globularity: 0.193016	Sterimol/B1: 2.4043	Sterimol/B2: 3.69717	Sterimol/B3: 3.78693
Sterimol/B4: 8.03971	Sterimol/L: 12.5187

Surface and Volume Properties
Accessible surface: 451.583	Positive charged surface: 270.84	Negative charged surface: 180.743	Volume: 245.5
Hydrophobic surface: 389.015	Hydrophilic surface: 62.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.