MMsINC Database Search


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MMsINC code: MMs01088281

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1[nH]nc(c1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H16N4O2/c1-20(2)14-7-3-12(4-8-14)16-11-17(19-18-16)13-5-9-15(10-6-13)21(22)23/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9185 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -5.32892	SlogP: 3.7179	Reactive groups: 0

Topological Properties
Globularity: 0.00350872	Sterimol/B1: 2.37548	Sterimol/B2: 2.5154	Sterimol/B3: 3.64505
Sterimol/B4: 4.78451	Sterimol/L: 19.3062

Surface and Volume Properties
Accessible surface: 555.959	Positive charged surface: 310.725	Negative charged surface: 245.234	Volume: 293.375
Hydrophobic surface: 412.408	Hydrophilic surface: 143.551

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