MMsINC Database Search


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MMsINC code: MMs02133979

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C(Nc1ccc(cc1)C)c1[nH]c2c(c1)cccc2[N+](=O)[O-]

InChI:

InChI=1/C16H13N3O3/c1-10-5-7-12(8-6-10)17-16(20)13-9-11-3-2-4-14(19(21)22)15(11)18-13/h2-9,18H,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2674 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -5.06184	SlogP: 3.63682	Reactive groups: 0

Topological Properties
Globularity: 0.0126789	Sterimol/B1: 2.56865	Sterimol/B2: 2.77298	Sterimol/B3: 4.22835
Sterimol/B4: 5.00146	Sterimol/L: 16.8684

Surface and Volume Properties
Accessible surface: 525.715	Positive charged surface: 249.742	Negative charged surface: 270.752	Volume: 268.75
Hydrophobic surface: 392.713	Hydrophilic surface: 133.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.