MMsINC Database Search


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MMsINC code: MMs03411763

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C1N(c2c(N(c3ncccc13)CC)cccc2C)C

InChI:

InChI=1/C16H17N3O/c1-4-19-13-9-5-7-11(2)14(13)18(3)16(20)12-8-6-10-17-15(12)19/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.704 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.89545	SlogP: 3.13802	Reactive groups: 0

Topological Properties
Globularity: 0.360113	Sterimol/B1: 2.10141	Sterimol/B2: 2.68288	Sterimol/B3: 6.01622
Sterimol/B4: 6.53376	Sterimol/L: 11.6895

Surface and Volume Properties
Accessible surface: 469.997	Positive charged surface: 314.307	Negative charged surface: 155.689	Volume: 265.375
Hydrophobic surface: 409.733	Hydrophilic surface: 60.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.