MMsINC Database Search


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MMsINC code: MMs03794605

Type: Neutral
Formula: C₁₆H₁₄N₆O₂

SMILES:

ON(O)c1cc(N=NC2=C(N=NC2=N)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C16H14N6O2/c1-10-5-7-11(8-6-10)14-15(16(17)21-19-14)20-18-12-3-2-4-13(9-12)22(23)24/h2-9,17,23-24H,1H3/b17-16-,20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.944 kcal/mol

Physical Properties
Molecular Weight: 322.328 g/mol	logS: -4.43655	SlogP: 4.47539	Reactive groups: 0

Topological Properties
Globularity: 0.0499259	Sterimol/B1: 2.26509	Sterimol/B2: 3.11854	Sterimol/B3: 3.29498
Sterimol/B4: 10.4732	Sterimol/L: 14.1869

Surface and Volume Properties
Accessible surface: 548.055	Positive charged surface: 297.377	Negative charged surface: 250.678	Volume: 294.375
Hydrophobic surface: 362.476	Hydrophilic surface: 185.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.