MMsINC Database Search


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MMsINC code: MMs01725939

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

O=C1Nc2c(cc([N+](=O)[O-])cc2)C(=NC1)c1ccccc1

InChI:

InChI=1/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.762 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -4.69362	SlogP: 2.3843	Reactive groups: 0

Topological Properties
Globularity: 0.12368	Sterimol/B1: 2.68989	Sterimol/B2: 3.76713	Sterimol/B3: 5.46554
Sterimol/B4: 6.33878	Sterimol/L: 12.1514

Surface and Volume Properties
Accessible surface: 476.024	Positive charged surface: 235.749	Negative charged surface: 240.274	Volume: 247.75
Hydrophobic surface: 316.195	Hydrophilic surface: 159.829

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.