MMsINC Database Search


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MMsINC code: MMs02853102

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)CCNc1ncccc1N

InChI:

InChI=1/C15H16N4/c16-13-5-3-8-17-15(13)18-9-7-11-10-19-14-6-2-1-4-12(11)14/h1-6,8,10,19H,7,9,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2238 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.07461	SlogP: 2.79967	Reactive groups: 0

Topological Properties
Globularity: 0.103583	Sterimol/B1: 2.22567	Sterimol/B2: 2.27112	Sterimol/B3: 5.15034
Sterimol/B4: 5.90546	Sterimol/L: 15.147

Surface and Volume Properties
Accessible surface: 504.347	Positive charged surface: 339.137	Negative charged surface: 160.49	Volume: 256.625
Hydrophobic surface: 374.952	Hydrophilic surface: 129.395

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.