MMsINC Database Search


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MMsINC code: MMs02146117

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc[nH]c12)c1ccccc1

InChI:

InChI=1/C18H14N4O2/c23-17-15-16(20-12-19-15)22(14-9-5-2-6-10-14)18(24)21(17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1039 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -4.38608	SlogP: 3.5902	Reactive groups: 0

Topological Properties
Globularity: 0.13585	Sterimol/B1: 2.47799	Sterimol/B2: 3.28042	Sterimol/B3: 5.04751
Sterimol/B4: 7.52398	Sterimol/L: 14.0309

Surface and Volume Properties
Accessible surface: 539.4	Positive charged surface: 329.533	Negative charged surface: 209.868	Volume: 295.125
Hydrophobic surface: 431.806	Hydrophilic surface: 107.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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.