MMsINC Database Search


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MMsINC code: MMs01886128

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccccc2[N+](=O)[O-])ccc1

InChI:

InChI=1/C22H15N3O4/c26-17-8-5-7-16(14-17)24-21(23-19-10-3-2-9-18(19)22(24)27)13-12-15-6-1-4-11-20(15)25(28)29/h1-14,26H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.421 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -6.61132	SlogP: 4.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0651608	Sterimol/B1: 3.61945	Sterimol/B2: 4.13381	Sterimol/B3: 6.57294
Sterimol/B4: 6.94204	Sterimol/L: 16.2323

Surface and Volume Properties
Accessible surface: 619.987	Positive charged surface: 302.756	Negative charged surface: 317.231	Volume: 347
Hydrophobic surface: 457.312	Hydrophilic surface: 162.675

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.