MMsINC Database Search


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MMsINC code: MMs03301943

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(\C=C\c1ccc(cc1)C)C

InChI:

InChI=1/C17H17N3/c1-13-7-10-15(11-8-13)12-9-14(2)20-17-6-4-3-5-16(17)18-19-20/h3-12,14H,1-2H3/b12-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7376 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.12552	SlogP: 4.10962	Reactive groups: 0

Topological Properties
Globularity: 0.108196	Sterimol/B1: 3.2034	Sterimol/B2: 3.40394	Sterimol/B3: 4.46333
Sterimol/B4: 5.70127	Sterimol/L: 16.0694

Surface and Volume Properties
Accessible surface: 537.268	Positive charged surface: 285.017	Negative charged surface: 252.251	Volume: 275.375
Hydrophobic surface: 459.777	Hydrophilic surface: 77.491

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

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.