MMsINC Database Search


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MMsINC code: MMs03882102

Type: Neutral
Formula: C₁₉H₁₃N₃O₄

SMILES:

O(\N=C(/c1ccccc1)\c1ccncc1)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H13N3O4/c23-19(16-7-4-8-17(13-16)22(24)25)26-21-18(14-5-2-1-3-6-14)15-9-11-20-12-10-15/h1-13H/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.386 kcal/mol

Physical Properties
Molecular Weight: 347.33 g/mol	logS: -5.28101	SlogP: 3.5992	Reactive groups: 0

Topological Properties
Globularity: 0.0198054	Sterimol/B1: 2.78338	Sterimol/B2: 2.87127	Sterimol/B3: 3.22377
Sterimol/B4: 7.97105	Sterimol/L: 17.3742

Surface and Volume Properties
Accessible surface: 575.545	Positive charged surface: 291.635	Negative charged surface: 283.91	Volume: 313.75
Hydrophobic surface: 426.941	Hydrophilic surface: 148.604

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.