MMsINC Database Search


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MMsINC code: MMs02683993

Type: Neutral
Formula: C₁₅H₁₁N₃O₄

SMILES:

o1c(ccc1\C=C(\C(=O)N)/C#N)-c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C15H11N3O4/c1-9-2-4-12(13(6-9)18(20)21)14-5-3-11(22-14)7-10(8-16)15(17)19/h2-7H,1H3,(H2,17,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2821 kcal/mol

Physical Properties
Molecular Weight: 297.27 g/mol	logS: -5.94068	SlogP: 2.5555	Reactive groups: 1

Topological Properties
Globularity: 0.0508999	Sterimol/B1: 2.61431	Sterimol/B2: 3.08983	Sterimol/B3: 4.26212
Sterimol/B4: 5.98946	Sterimol/L: 15.3581

Surface and Volume Properties
Accessible surface: 501.407	Positive charged surface: 254.16	Negative charged surface: 247.246	Volume: 261.75
Hydrophobic surface: 298.839	Hydrophilic surface: 202.568

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.