MMsINC Database Search


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MMsINC code: MMs00772034

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

O=C(Nc1ccccc1)N\N=C(\C)/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N4O3/c1-11(12-6-5-9-14(10-12)19(21)22)17-18-15(20)16-13-7-3-2-4-8-13/h2-10H,1H3,(H2,16,18,20)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1941 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -4.53172	SlogP: 3.1405	Reactive groups: 0

Topological Properties
Globularity: 0.0141741	Sterimol/B1: 2.07978	Sterimol/B2: 2.5411	Sterimol/B3: 2.90367
Sterimol/B4: 8.81773	Sterimol/L: 16.2799

Surface and Volume Properties
Accessible surface: 535.25	Positive charged surface: 255.954	Negative charged surface: 279.296	Volume: 273.625
Hydrophobic surface: 379.462	Hydrophilic surface: 155.788

Pharmacophoric Properties
Hydrogen bond donors: 2	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.