MMsINC Database Search


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MMsINC code: MMs02679108

Type: Neutral
Formula: C₁₆H₁₂N₆O

SMILES:

O=C(Cn1nc(nn1)-c1cccnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H12N6O/c23-15(13-9-18-14-6-2-1-5-12(13)14)10-22-20-16(19-21-22)11-4-3-7-17-8-11/h1-9,18H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8666 kcal/mol

Physical Properties
Molecular Weight: 304.313 g/mol	logS: -3.04614	SlogP: 2.3657	Reactive groups: 0

Topological Properties
Globularity: 0.043066	Sterimol/B1: 2.53429	Sterimol/B2: 3.42837	Sterimol/B3: 4.04729
Sterimol/B4: 6.68894	Sterimol/L: 17.4369

Surface and Volume Properties
Accessible surface: 542.671	Positive charged surface: 306.167	Negative charged surface: 230.661	Volume: 279.625
Hydrophobic surface: 392.422	Hydrophilic surface: 150.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.