MMsINC Database Search


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MMsINC code: MMs02384230

Type: Neutral
Formula: C₁₂H₁₀N₆O₂

SMILES:

O=[N+]([O-])c1ccc(Nc2ncnc3n(ncc23)C)cc1

InChI:

InChI=1/C12H10N6O2/c1-17-12-10(6-15-17)11(13-7-14-12)16-8-2-4-9(5-3-8)18(19)20/h2-7H,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1389 kcal/mol

Physical Properties
Molecular Weight: 270.252 g/mol	logS: -3.95078	SlogP: 2.3743	Reactive groups: 0

Topological Properties
Globularity: 0.0186134	Sterimol/B1: 2.62054	Sterimol/B2: 2.70282	Sterimol/B3: 4.06955
Sterimol/B4: 4.59073	Sterimol/L: 16.1489

Surface and Volume Properties
Accessible surface: 473.142	Positive charged surface: 293.973	Negative charged surface: 173.228	Volume: 234.5
Hydrophobic surface: 306.957	Hydrophilic surface: 166.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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.