MMsINC Database Search


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MMsINC code: MMs00137608

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)Nc1[nH+]cccc1[O-])cccc2

InChI:

InChI=1/C16H13N3O4/c1-19-10-6-3-2-5-9(10)13(21)12(16(19)23)15(22)18-14-11(20)7-4-8-17-14/h2-8,20-21H,1H3,(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3962 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -2.71653	SlogP: 1.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0583429	Sterimol/B1: 2.19675	Sterimol/B2: 3.81779	Sterimol/B3: 4.46597
Sterimol/B4: 7.28196	Sterimol/L: 16.326

Surface and Volume Properties
Accessible surface: 509.166	Positive charged surface: 298.777	Negative charged surface: 210.389	Volume: 272.125
Hydrophobic surface: 339.216	Hydrophilic surface: 169.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 2
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.