MMsINC Database Search


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MMsINC code: MMs00621554

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

O=C1C=C(C)C(=NOC(=O)c2cc([N+](=O)[O-])ccc2)C(=C1)C

InChI:

InChI=1/C15H12N2O5/c1-9-6-13(18)7-10(2)14(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.712 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.52908	SlogP: 2.5829	Reactive groups: 1

Topological Properties
Globularity: 0.00658444	Sterimol/B1: 1.969	Sterimol/B2: 2.3724	Sterimol/B3: 2.38339
Sterimol/B4: 7.04622	Sterimol/L: 16.4362

Surface and Volume Properties
Accessible surface: 509.251	Positive charged surface: 223.777	Negative charged surface: 285.474	Volume: 264
Hydrophobic surface: 327.205	Hydrophilic surface: 182.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.