MMsINC Database Search


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MMsINC code: MMs02148413

Type: Neutral
Formula: C₁₆H₁₂N₄O₂

SMILES:

O=C(N)c1ccc(NC(=O)c2nc3c(nc2)cccc3)cc1

InChI:

InChI=1/C16H12N4O2/c17-15(21)10-5-7-11(8-6-10)19-16(22)14-9-18-12-3-1-2-4-13(12)20-14/h1-9H,(H2,17,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5017 kcal/mol

Physical Properties
Molecular Weight: 292.298 g/mol	logS: -3.05911	SlogP: 1.981	Reactive groups: 0

Topological Properties
Globularity: 0.011861	Sterimol/B1: 2.34591	Sterimol/B2: 2.86155	Sterimol/B3: 3.65327
Sterimol/B4: 4.58397	Sterimol/L: 18.0489

Surface and Volume Properties
Accessible surface: 515.483	Positive charged surface: 303.698	Negative charged surface: 211.785	Volume: 267
Hydrophobic surface: 328.436	Hydrophilic surface: 187.047

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.