MMsINC Database Search


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MMsINC code: MMs03483504

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O(Cc1[nH]nc(n1)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C14H12N4O/c1-2-6-12(7-3-1)19-10-13-16-14(18-17-13)11-5-4-8-15-9-11/h1-9H,10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2321 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.061	SlogP: 2.7121	Reactive groups: 0

Topological Properties
Globularity: 0.00258831	Sterimol/B1: 2.37493	Sterimol/B2: 2.37516	Sterimol/B3: 3.50127
Sterimol/B4: 4.23963	Sterimol/L: 17.563

Surface and Volume Properties
Accessible surface: 496.783	Positive charged surface: 320.638	Negative charged surface: 176.145	Volume: 240.875
Hydrophobic surface: 401.498	Hydrophilic surface: 95.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.