MMsINC Database Search


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MMsINC code: MMs02684767

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H15N3O4/c1-11(22)20-16(13-4-7-14(8-5-13)21(24)25)15-9-6-12-3-2-10-19-17(12)18(15)23/h2-10,16,23H,1H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7453 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.32309	SlogP: 3.1696	Reactive groups: 0

Topological Properties
Globularity: 0.201585	Sterimol/B1: 2.24373	Sterimol/B2: 4.07754	Sterimol/B3: 4.12435
Sterimol/B4: 10.2849	Sterimol/L: 14.4748

Surface and Volume Properties
Accessible surface: 557.522	Positive charged surface: 294.028	Negative charged surface: 258.795	Volume: 302.75
Hydrophobic surface: 384.335	Hydrophilic surface: 173.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.