MMsINC Database Search


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MMsINC code: MMs02807712

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

[nH]1c2c(nc1-c1nccnc1)cccc2

InChI:

InChI=1/C11H8N4/c1-2-4-9-8(3-1)14-11(15-9)10-7-12-5-6-13-10/h1-7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1988 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -1.94276	SlogP: 2.0199	Reactive groups: 0

Topological Properties
Globularity: 1.7295e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 3.26813
Sterimol/B4: 4.64616	Sterimol/L: 13.6192

Surface and Volume Properties
Accessible surface: 396.446	Positive charged surface: 273.631	Negative charged surface: 122.815	Volume: 186
Hydrophobic surface: 323.867	Hydrophilic surface: 72.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.