MMsINC Database Search


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MMsINC code: MMs03317449

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=NNc1ncc(cc1)-c1ccccc1

InChI:

InChI=1/C11H9N3O/c15-14-13-11-7-6-10(8-12-11)9-4-2-1-3-5-9/h1-8H,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1673 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -3.01861	SlogP: 2.8419	Reactive groups: 0

Topological Properties
Globularity: 4.72157e-07	Sterimol/B1: 2.09942	Sterimol/B2: 2.10005	Sterimol/B3: 3.6122
Sterimol/B4: 3.77617	Sterimol/L: 14.529

Surface and Volume Properties
Accessible surface: 399.836	Positive charged surface: 176.561	Negative charged surface: 212.204	Volume: 188.375
Hydrophobic surface: 352.795	Hydrophilic surface: 47.041

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.