MMsINC Database Search


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MMsINC code: MMs02572975

Type: Neutral
Formula: C₁₂H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1cc(Nc2nc(cc(n2)C)C)ccc1

InChI:

InChI=1/C12H12N4O2/c1-8-6-9(2)14-12(13-8)15-10-4-3-5-11(7-10)16(17)18/h3-7H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4284 kcal/mol

Physical Properties
Molecular Weight: 244.254 g/mol	logS: -3.92681	SlogP: 2.74524	Reactive groups: 0

Topological Properties
Globularity: 0.0494956	Sterimol/B1: 2.06683	Sterimol/B2: 2.4525	Sterimol/B3: 3.76105
Sterimol/B4: 6.62427	Sterimol/L: 14.6454

Surface and Volume Properties
Accessible surface: 464.872	Positive charged surface: 254.862	Negative charged surface: 210.01	Volume: 226.25
Hydrophobic surface: 336.012	Hydrophilic surface: 128.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.