MMsINC Database Search


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MMsINC code: MMs03917384

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N/Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N4O3/c20-14-6-5-11(19(21)22)7-10(14)8-16-9-15-17-12-3-1-2-4-13(12)18-15/h1-8,20H,9H2,(H,17,18)/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.396 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -3.93346	SlogP: 3.0622	Reactive groups: 0

Topological Properties
Globularity: 0.107905	Sterimol/B1: 3.55946	Sterimol/B2: 4.6468	Sterimol/B3: 4.67893
Sterimol/B4: 4.99738	Sterimol/L: 14.8312

Surface and Volume Properties
Accessible surface: 516.699	Positive charged surface: 274.559	Negative charged surface: 242.14	Volume: 262.75
Hydrophobic surface: 315.51	Hydrophilic surface: 201.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.