MMsINC Database Search


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MMsINC code: MMs00632698

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O=Cc1c2c(n(c1)CC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)cccc2

InChI:

InChI=1/C18H15N3O4/c1-12-6-7-14(8-17(12)21(24)25)19-18(23)10-20-9-13(11-22)15-4-2-3-5-16(15)20/h2-9,11H,10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.681 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.52203	SlogP: 3.57552	Reactive groups: 1

Topological Properties
Globularity: 0.106751	Sterimol/B1: 2.53126	Sterimol/B2: 4.88387	Sterimol/B3: 5.64067
Sterimol/B4: 5.75523	Sterimol/L: 16.0866

Surface and Volume Properties
Accessible surface: 573.074	Positive charged surface: 296.551	Negative charged surface: 271.348	Volume: 305.875
Hydrophobic surface: 388.061	Hydrophilic surface: 185.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.