MMsINC Database Search


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MMsINC code: MMs03244540

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

Oc1ccc(cc1N=Nc1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H13N3O/c21-17-9-8-14(13-5-2-1-3-6-13)11-16(17)20-19-15-7-4-10-18-12-15/h1-12,21H/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1867 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.08397	SlogP: 4.8696	Reactive groups: 0

Topological Properties
Globularity: 0.00137693	Sterimol/B1: 2.10225	Sterimol/B2: 2.2301	Sterimol/B3: 2.85517
Sterimol/B4: 7.92956	Sterimol/L: 16.4166

Surface and Volume Properties
Accessible surface: 522.961	Positive charged surface: 293.612	Negative charged surface: 218.277	Volume: 266.75
Hydrophobic surface: 461.587	Hydrophilic surface: 61.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.