MMsINC Database Search


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MMsINC code: MMs03464786

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c(cc2c(cccc2)c1N)C1NC(=CC=C1)C

InChI:

InChI=1/C15H15N3/c1-10-5-4-8-13(17-10)14-9-11-6-2-3-7-12(11)15(16)18-14/h2-9,13,17H,1H3,(H2,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.904 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.16357	SlogP: 3.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0918086	Sterimol/B1: 2.7067	Sterimol/B2: 2.90307	Sterimol/B3: 4.52451
Sterimol/B4: 6.24727	Sterimol/L: 12.8143

Surface and Volume Properties
Accessible surface: 450.41	Positive charged surface: 281.033	Negative charged surface: 159.061	Volume: 242.375
Hydrophobic surface: 355.034	Hydrophilic surface: 95.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.