MMsINC Database Search


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MMsINC code: MMs03784690

Type: Neutral
Formula: C₁₉H₁₃N₃O₄

SMILES:

O(\N=C(/c1ccccc1)\c1cccnc1)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.727 kcal/mol

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

Topological Properties
Globularity: 0.0176945	Sterimol/B1: 2.75885	Sterimol/B2: 2.92589	Sterimol/B3: 3.18627
Sterimol/B4: 8.70779	Sterimol/L: 17.3519

Surface and Volume Properties
Accessible surface: 578.051	Positive charged surface: 284.241	Negative charged surface: 293.81	Volume: 313.875
Hydrophobic surface: 431.462	Hydrophilic surface: 146.589

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.