MMsINC Database Search


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MMsINC code: MMs02815343

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

[nH]1nc2nccnc2c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7885 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -2.75236	SlogP: 2.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0473829	Sterimol/B1: 2.6261	Sterimol/B2: 2.85732	Sterimol/B3: 3.18748
Sterimol/B4: 4.94562	Sterimol/L: 12.7073

Surface and Volume Properties
Accessible surface: 390.963	Positive charged surface: 247.824	Negative charged surface: 143.139	Volume: 184.375
Hydrophobic surface: 283.109	Hydrophilic surface: 107.854

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.