MMsINC Database Search


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MMsINC code: MMs01301750

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N/n1ncc2c1cccc2

InChI:

InChI=1/C16H12N4O/c1-10-6-7-13-12(8-10)15(16(21)18-13)19-20-14-5-3-2-4-11(14)9-17-20/h2-9H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1479 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -4.6924	SlogP: 2.54922	Reactive groups: 0

Topological Properties
Globularity: 0.0926649	Sterimol/B1: 2.45196	Sterimol/B2: 3.77795	Sterimol/B3: 4.4741
Sterimol/B4: 6.12835	Sterimol/L: 15.0857

Surface and Volume Properties
Accessible surface: 504.828	Positive charged surface: 294.563	Negative charged surface: 205.602	Volume: 261
Hydrophobic surface: 407.345	Hydrophilic surface: 97.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.