MMsINC Database Search


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MMsINC code: MMs00065242

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1n(Cc2ccccc2)c(N)c(-c2ccccc2)c1C

InChI:

InChI=1/C17H17N3/c1-13-16(15-10-6-3-7-11-15)17(18)20(19-13)12-14-8-4-2-5-9-14/h2-11H,12,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6983 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.25474	SlogP: 3.75542	Reactive groups: 0

Topological Properties
Globularity: 0.148634	Sterimol/B1: 2.26479	Sterimol/B2: 3.80819	Sterimol/B3: 4.28172
Sterimol/B4: 7.07487	Sterimol/L: 14.4568

Surface and Volume Properties
Accessible surface: 511.164	Positive charged surface: 309.923	Negative charged surface: 201.242	Volume: 274
Hydrophobic surface: 454.876	Hydrophilic surface: 56.288

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.