MMsINC Database Search


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MMsINC code: MMs02443821

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

N1c2c(NC(CC1c1ccccc1)(C#N)C)cccc2

InChI:

InChI=1/C17H17N3/c1-17(12-18)11-16(13-7-3-2-4-8-13)19-14-9-5-6-10-15(14)20-17/h2-10,16,19-20H,11H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.494 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.80089	SlogP: 4.03318	Reactive groups: 0

Topological Properties
Globularity: 0.14596	Sterimol/B1: 2.04983	Sterimol/B2: 3.48194	Sterimol/B3: 4.65318
Sterimol/B4: 8.62029	Sterimol/L: 13.9605

Surface and Volume Properties
Accessible surface: 492.997	Positive charged surface: 291.047	Negative charged surface: 201.95	Volume: 270
Hydrophobic surface: 398.066	Hydrophilic surface: 94.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.