MMsINC Database Search


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MMsINC code: MMs01748308

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1N(C(c2c1[nH]nc2C)c1ccccc1[N+](=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C19H16N4O3/c1-11-7-9-13(10-8-11)22-18(14-5-3-4-6-15(14)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)=136.343 kcal/mol

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

Topological Properties
Globularity: 0.14124	Sterimol/B1: 3.52486	Sterimol/B2: 5.18116	Sterimol/B3: 5.23255
Sterimol/B4: 5.83159	Sterimol/L: 14.6376

Surface and Volume Properties
Accessible surface: 542.097	Positive charged surface: 277.111	Negative charged surface: 264.986	Volume: 314.125
Hydrophobic surface: 386.018	Hydrophilic surface: 156.079

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.