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MMsINC code: MMs00291132

Type: Neutral
Formula: C₁₁H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCCN)cc1

InChI:

InChI=1/C11H12N4O2/c12-5-7-13-9-3-4-10(15(16)17)8-2-1-6-14-11(8)9/h1-4,6,13H,5,7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9797 kcal/mol

Physical Properties
Molecular Weight: 232.243 g/mol	logS: -2.25147	SlogP: 1.5136	Reactive groups: 0

Topological Properties
Globularity: 0.0155338	Sterimol/B1: 2.36001	Sterimol/B2: 2.53151	Sterimol/B3: 3.13048
Sterimol/B4: 7.0726	Sterimol/L: 13.6062

Surface and Volume Properties
Accessible surface: 436.955	Positive charged surface: 273.189	Negative charged surface: 158.641	Volume: 210.75
Hydrophobic surface: 261.543	Hydrophilic surface: 175.412

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00291133
ASINEX-ZINC03877835