MMsINC Database Search


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MMsINC code: MMs02136692

Type: Neutral
Formula: C₁₁H₇N₃O

SMILES:

O=C1NC(=CC=C1C#N)c1cccnc1

InChI:

InChI=1/C11H7N3O/c12-6-8-3-4-10(14-11(8)15)9-2-1-5-13-7-9/h1-5,7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.681 kcal/mol

Physical Properties
Molecular Weight: 197.197 g/mol	logS: -1.88586	SlogP: 1.00228	Reactive groups: 0

Topological Properties
Globularity: 7.36367e-07	Sterimol/B1: 2.09783	Sterimol/B2: 2.0979	Sterimol/B3: 3.16014
Sterimol/B4: 4.68708	Sterimol/L: 14.0162

Surface and Volume Properties
Accessible surface: 382.696	Positive charged surface: 213.964	Negative charged surface: 168.731	Volume: 183
Hydrophobic surface: 231.528	Hydrophilic surface: 151.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.