MMsINC Database Search


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MMsINC code: MMs01746461

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1N(C(c2c1[nH]nc2C)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H16N4O3/c1-11-3-7-14(8-4-11)22-18(13-5-9-15(10-6-13)23(25)26)16-12(2)20-21-17(16)19(22)24/h3-10,18H,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.897 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -5.30568	SlogP: 3.78004	Reactive groups: 0

Topological Properties
Globularity: 0.145728	Sterimol/B1: 3.12702	Sterimol/B2: 4.594	Sterimol/B3: 5.68882
Sterimol/B4: 7.05428	Sterimol/L: 14.5701

Surface and Volume Properties
Accessible surface: 567.403	Positive charged surface: 285.704	Negative charged surface: 281.7	Volume: 315.5
Hydrophobic surface: 382.728	Hydrophilic surface: 184.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.