MMsINC Database Search


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MMsINC code: MMs00829266

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c(N)c(C#N)c(cc1CC(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3588 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.48179	SlogP: 3.40095	Reactive groups: 0

Topological Properties
Globularity: 0.0757654	Sterimol/B1: 3.01232	Sterimol/B2: 3.64706	Sterimol/B3: 4.02188
Sterimol/B4: 6.53472	Sterimol/L: 14.434

Surface and Volume Properties
Accessible surface: 499.108	Positive charged surface: 311.518	Negative charged surface: 184.072	Volume: 264.25
Hydrophobic surface: 332.9	Hydrophilic surface: 166.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00829267
CHEMDIV-ZINC00028087