MMsINC Database Search


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MMsINC code: MMs03620528

Type: Neutral
Formula: C₁₉H₁₅N₆O-

SMILES:

O\C(=N\c1nnn[n-]1)\c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C19H15N6O/c1-2-12-7-9-13(10-8-12)17-11-15(14-5-3-4-6-16(14)20-17)18(26)21-19-22-24-25-23-19/h3-11H,2H2,1H3,(H-,20,21,22,23,24,25,26)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.146 kcal/mol

Physical Properties
Molecular Weight: 343.37 g/mol	logS: -5.82248	SlogP: 3.24267	Reactive groups: 0

Topological Properties
Globularity: 0.0259055	Sterimol/B1: 2.37887	Sterimol/B2: 3.87477	Sterimol/B3: 5.6601
Sterimol/B4: 6.90678	Sterimol/L: 18.0269

Surface and Volume Properties
Accessible surface: 595.121	Positive charged surface: 282.286	Negative charged surface: 303.131	Volume: 322.5
Hydrophobic surface: 389.786	Hydrophilic surface: 205.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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.