MMsINC Database Search


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MMsINC code: MMs01740463

Type: Neutral
Formula: C₁₆H₁₁N₅O

SMILES:

O=C1N(\N=C\c2ccncc2)C=Nc2c1[nH]c1c2cccc1

InChI:

InChI=1/C16H11N5O/c22-16-15-14(12-3-1-2-4-13(12)20-15)18-10-21(16)19-9-11-5-7-17-8-6-11/h1-10,20H/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5119 kcal/mol

Physical Properties
Molecular Weight: 289.298 g/mol	logS: -3.17356	SlogP: 2.7126	Reactive groups: 0

Topological Properties
Globularity: 0.000357832	Sterimol/B1: 2.17022	Sterimol/B2: 2.19572	Sterimol/B3: 2.814
Sterimol/B4: 5.32511	Sterimol/L: 17.57

Surface and Volume Properties
Accessible surface: 523.618	Positive charged surface: 322.035	Negative charged surface: 195.489	Volume: 265.75
Hydrophobic surface: 371.345	Hydrophilic surface: 152.273

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.