MMsINC Database Search


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MMsINC code: MMs00271135

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1c2cc(ccc2nc1NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0253 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.4446	SlogP: 3.74982	Reactive groups: 0

Topological Properties
Globularity: 0.0454436	Sterimol/B1: 2.52242	Sterimol/B2: 3.61659	Sterimol/B3: 3.61818
Sterimol/B4: 5.3915	Sterimol/L: 16.8949

Surface and Volume Properties
Accessible surface: 495.959	Positive charged surface: 294.41	Negative charged surface: 201.549	Volume: 245
Hydrophobic surface: 418.858	Hydrophilic surface: 77.101

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00271134
ASINEX-ZINC02430082