MMsINC Database Search


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MMsINC code: MMs02356757

Type: Neutral
Formula: C₁₂H₁₁N₇O

SMILES:

O=C1N(N=Nc2c1cccc2)Cc1cnc(nc1N)N

InChI:

InChI=1/C12H11N7O/c13-10-7(5-15-12(14)16-10)6-19-11(20)8-3-1-2-4-9(8)17-18-19/h1-5H,6H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0244 kcal/mol

Physical Properties
Molecular Weight: 269.268 g/mol	logS: -2.78024	SlogP: 1.5621	Reactive groups: 0

Topological Properties
Globularity: 0.135809	Sterimol/B1: 2.63163	Sterimol/B2: 3.16105	Sterimol/B3: 4.61975
Sterimol/B4: 5.48459	Sterimol/L: 14.0808

Surface and Volume Properties
Accessible surface: 465.903	Positive charged surface: 297.419	Negative charged surface: 168.483	Volume: 235.125
Hydrophobic surface: 258.96	Hydrophilic surface: 206.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.