MMsINC Database Search


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MMsINC code: MMs03350905

Type: Neutral
Formula: C₁₆H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1cc(N\N=C\c2cc3c(nccc3)cc2)ccc1

InChI:

InChI=1/C16H12N4O2/c21-20(22)15-5-1-4-14(10-15)19-18-11-12-6-7-16-13(9-12)3-2-8-17-16/h1-11,19H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8077 kcal/mol

Physical Properties
Molecular Weight: 292.298 g/mol	logS: -4.38568	SlogP: 3.589	Reactive groups: 0

Topological Properties
Globularity: 2.59171e-07	Sterimol/B1: 2.09904	Sterimol/B2: 2.10299	Sterimol/B3: 2.5639
Sterimol/B4: 5.73343	Sterimol/L: 18.586

Surface and Volume Properties
Accessible surface: 532.532	Positive charged surface: 271.942	Negative charged surface: 255.054	Volume: 271.875
Hydrophobic surface: 386.206	Hydrophilic surface: 146.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.