MMsINC Database Search


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MMsINC code: MMs02129209

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C1N(Cc2ccccc2)C(N)=C(c2ncccc12)C#N

InChI:

InChI=1/C16H12N4O/c17-9-13-14-12(7-4-8-19-14)16(21)20(15(13)18)10-11-5-2-1-3-6-11/h1-8H,10,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6324 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -2.91575	SlogP: 2.15488	Reactive groups: 0

Topological Properties
Globularity: 0.123128	Sterimol/B1: 2.23496	Sterimol/B2: 3.51504	Sterimol/B3: 5.2061
Sterimol/B4: 6.82163	Sterimol/L: 13.4218

Surface and Volume Properties
Accessible surface: 485.592	Positive charged surface: 285.293	Negative charged surface: 200.299	Volume: 259.125
Hydrophobic surface: 328.883	Hydrophilic surface: 156.709

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.