MMsINC Database Search


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MMsINC code: MMs03243801

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(Cc1ccccc1)CC

InChI:

InChI=1/C16H17N3/c1-2-14(12-13-8-4-3-5-9-13)19-16-11-7-6-10-15(16)17-18-19/h3-11,14H,2,12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8139 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.40902	SlogP: 3.72057	Reactive groups: 0

Topological Properties
Globularity: 0.28438	Sterimol/B1: 2.64864	Sterimol/B2: 3.52958	Sterimol/B3: 4.55166
Sterimol/B4: 7.91438	Sterimol/L: 12.0792

Surface and Volume Properties
Accessible surface: 480.769	Positive charged surface: 275.054	Negative charged surface: 205.714	Volume: 262.5
Hydrophobic surface: 416.024	Hydrophilic surface: 64.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.