MMsINC Database Search


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MMsINC code: MMs02667002

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1cn(cc1-c1ccc(N)cc1)Cc1ccccc1

InChI:

InChI=1/C16H15N3/c17-15-8-6-14(7-9-15)16-11-19(12-18-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2852 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.76707	SlogP: 3.447	Reactive groups: 0

Topological Properties
Globularity: 0.0740787	Sterimol/B1: 2.20778	Sterimol/B2: 3.27366	Sterimol/B3: 5.21736
Sterimol/B4: 5.80167	Sterimol/L: 15.1932

Surface and Volume Properties
Accessible surface: 501.042	Positive charged surface: 310.327	Negative charged surface: 190.715	Volume: 258.25
Hydrophobic surface: 406.367	Hydrophilic surface: 94.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.