MMsINC Database Search


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MMsINC code: MMs00755848

Type: Neutral
Formula: C₁₆H₁₀N₄O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1[nH]c2c(n1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C16H10N4O3/c21-16-11(10-3-1-2-4-12(10)19-16)8-15-17-13-6-5-9(20(22)23)7-14(13)18-15/h1-8H,(H,17,18)(H,19,21)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1941 kcal/mol

Physical Properties
Molecular Weight: 306.281 g/mol	logS: -5.03443	SlogP: 2.9638	Reactive groups: 0

Topological Properties
Globularity: 9.30457e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09922	Sterimol/B3: 3.19084
Sterimol/B4: 5.6259	Sterimol/L: 17.374

Surface and Volume Properties
Accessible surface: 514.912	Positive charged surface: 254.6	Negative charged surface: 260.312	Volume: 266.125
Hydrophobic surface: 335.626	Hydrophilic surface: 179.286

Pharmacophoric Properties
Hydrogen bond donors: 3	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.