MMsINC Database Search


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MMsINC code: MMs02682916

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1cnc(Nc2ccccc2)cc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2129 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -4.6145	SlogP: 3.8872	Reactive groups: 0

Topological Properties
Globularity: 0.0128227	Sterimol/B1: 2.60672	Sterimol/B2: 2.68893	Sterimol/B3: 3.48619
Sterimol/B4: 5.12023	Sterimol/L: 16.4726

Surface and Volume Properties
Accessible surface: 484.519	Positive charged surface: 282.818	Negative charged surface: 196.294	Volume: 248.5
Hydrophobic surface: 411.86	Hydrophilic surface: 72.659

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.