MMsINC Database Search


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MMsINC code: MMs00620427

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

O\N=C\c1cn(nc1-c1cc([N+](=O)[O-])ccc1)-c1ccccc1

InChI:

InChI=1/C16H12N4O3/c21-17-10-13-11-19(14-6-2-1-3-7-14)18-16(13)12-5-4-8-15(9-12)20(22)23/h1-11,21H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.322 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -4.54553	SlogP: 3.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0319735	Sterimol/B1: 3.04737	Sterimol/B2: 3.45691	Sterimol/B3: 4.54497
Sterimol/B4: 6.59004	Sterimol/L: 15.1985

Surface and Volume Properties
Accessible surface: 537.493	Positive charged surface: 251.717	Negative charged surface: 285.776	Volume: 280
Hydrophobic surface: 345.181	Hydrophilic surface: 192.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.