MMsINC Database Search


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MMsINC code: MMs00110895

Type: Neutral
Formula: C₁₆H₁₀N₄O₃

SMILES:

O1c2c(C=C(C1=N)c1[nH]c3c(n1)cccc3)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C16H10N4O3/c17-15-11(16-18-12-3-1-2-4-13(12)19-16)8-9-7-10(20(21)22)5-6-14(9)23-15/h1-8,17H,(H,18,19)/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3963 kcal/mol

Physical Properties
Molecular Weight: 306.281 g/mol	logS: -5.791	SlogP: 3.38137	Reactive groups: 0

Topological Properties
Globularity: 0.00377712	Sterimol/B1: 2.45696	Sterimol/B2: 2.46825	Sterimol/B3: 4.76311
Sterimol/B4: 5.02896	Sterimol/L: 17.1814

Surface and Volume Properties
Accessible surface: 522.095	Positive charged surface: 255.528	Negative charged surface: 266.567	Volume: 266.625
Hydrophobic surface: 341.322	Hydrophilic surface: 180.773

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.