MMsINC Database Search


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MMsINC code: MMs02895998

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1n(-c2ccccc2C)c(N)cc1-c1ccccc1C

InChI:

InChI=1/C17H17N3/c1-12-7-3-5-9-14(12)15-11-17(18)20(19-15)16-10-6-4-8-13(16)2/h3-11H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.758 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.6005	SlogP: 3.73834	Reactive groups: 0

Topological Properties
Globularity: 0.0585064	Sterimol/B1: 2.4081	Sterimol/B2: 2.72516	Sterimol/B3: 3.58517
Sterimol/B4: 6.70524	Sterimol/L: 15.2097

Surface and Volume Properties
Accessible surface: 492.108	Positive charged surface: 282.544	Negative charged surface: 209.564	Volume: 274.25
Hydrophobic surface: 431.01	Hydrophilic surface: 61.098

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.