MMsINC Database Search


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MMsINC code: MMs02270535

Type: Neutral
Formula: C₁₆H₁₀N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C16H10N4O2/c21-15-9-5-1-3-7-11(9)17-13(19-15)14-18-12-8-4-2-6-10(12)16(22)20-14/h1-8H,(H,17,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5063 kcal/mol

Physical Properties
Molecular Weight: 290.282 g/mol	logS: -4.79236	SlogP: 1.9336	Reactive groups: 0

Topological Properties
Globularity: 8.92814e-08	Sterimol/B1: 2.09703	Sterimol/B2: 2.09879	Sterimol/B3: 4.73028
Sterimol/B4: 4.89348	Sterimol/L: 16.3671

Surface and Volume Properties
Accessible surface: 496.157	Positive charged surface: 267.912	Negative charged surface: 228.246	Volume: 260.375
Hydrophobic surface: 335.937	Hydrophilic surface: 160.22

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.