MMsINC Database Search


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MMsINC code: MMs03878566

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

n1ccc(N\N=C(\Cc2ccccc2)/CC)cc1

InChI:

InChI=1/C15H17N3/c1-2-14(12-13-6-4-3-5-7-13)17-18-15-8-10-16-11-9-15/h3-11H,2,12H2,1H3,(H,16,18)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3706 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -2.31817	SlogP: 3.50217	Reactive groups: 0

Topological Properties
Globularity: 0.10499	Sterimol/B1: 2.25082	Sterimol/B2: 3.18893	Sterimol/B3: 3.56841
Sterimol/B4: 9.09266	Sterimol/L: 13.3443

Surface and Volume Properties
Accessible surface: 493.366	Positive charged surface: 327.336	Negative charged surface: 166.03	Volume: 254.5
Hydrophobic surface: 445.821	Hydrophilic surface: 47.545

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: no related molecules available.