MMsINC Database Search


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MMsINC code: MMs00075270

Type: Neutral
Formula: C₁₃H₁₄N₆O₂

SMILES:

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

InChI:

InChI=1/C13H14N6O2/c1-8-6-9(2)16-13(15-8)18-12(14)17-10-4-3-5-11(7-10)19(20)21/h3-7H,1-2H3,(H3,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2477 kcal/mol

Physical Properties
Molecular Weight: 286.295 g/mol	logS: -4.37442	SlogP: 2.46041	Reactive groups: 0

Topological Properties
Globularity: 0.0358973	Sterimol/B1: 2.04828	Sterimol/B2: 2.57149	Sterimol/B3: 4.24938
Sterimol/B4: 6.87985	Sterimol/L: 15.5913

Surface and Volume Properties
Accessible surface: 525.598	Positive charged surface: 303.781	Negative charged surface: 221.817	Volume: 258.125
Hydrophobic surface: 343.42	Hydrophilic surface: 182.178

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.