MMsINC Database Search


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MMsINC code: MMs02239222

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

[O-][n+]1c2c([n+]([O-])c3c1cccc3)cn(C)c2-c1ccccc1

InChI:

InChI=1/C17H13N3O2/c1-18-11-15-17(16(18)12-7-3-2-4-8-12)20(22)14-10-6-5-9-13(14)19(15)21/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.99 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.89855	SlogP: 2.6245	Reactive groups: 0

Topological Properties
Globularity: 0.0339983	Sterimol/B1: 2.47261	Sterimol/B2: 2.66573	Sterimol/B3: 3.19742
Sterimol/B4: 7.50257	Sterimol/L: 14.3628

Surface and Volume Properties
Accessible surface: 491.874	Positive charged surface: 262.453	Negative charged surface: 229.42	Volume: 269.875
Hydrophobic surface: 423.381	Hydrophilic surface: 68.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.