MMsINC Database Search


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MMsINC code: MMs00105717

Type: Neutral
Formula: C₁₆H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc2n(c1)-c1c(N2C)cccc1

InChI:

InChI=1/C16H12N4O2/c1-18-14-4-2-3-5-15(14)19-10-13(17-16(18)19)11-6-8-12(9-7-11)20(21)22/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.356 kcal/mol

Physical Properties
Molecular Weight: 292.298 g/mol	logS: -5.59989	SlogP: 3.5288	Reactive groups: 0

Topological Properties
Globularity: 0.00290055	Sterimol/B1: 2.04124	Sterimol/B2: 2.10893	Sterimol/B3: 2.51286
Sterimol/B4: 7.3549	Sterimol/L: 16.9949

Surface and Volume Properties
Accessible surface: 512.842	Positive charged surface: 266.115	Negative charged surface: 246.726	Volume: 268.125
Hydrophobic surface: 394.392	Hydrophilic surface: 118.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.