MMsINC Database Search


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MMsINC code: MMs02225628

Type: Neutral
Formula: C₁₁H₇N₅O₂

SMILES:

O=C1NC(=O)Nc2ncc(nc12)-c1cccnc1

InChI:

InChI=1/C11H7N5O2/c17-10-8-9(15-11(18)16-10)13-5-7(14-8)6-2-1-3-12-4-6/h1-5H,(H2,13,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7345 kcal/mol

Physical Properties
Molecular Weight: 241.21 g/mol	logS: -1.02284	SlogP: 0.8139	Reactive groups: 0

Topological Properties
Globularity: 1.82352e-07	Sterimol/B1: 2.09712	Sterimol/B2: 2.09866	Sterimol/B3: 3.16412
Sterimol/B4: 5.30948	Sterimol/L: 14.5211

Surface and Volume Properties
Accessible surface: 413.32	Positive charged surface: 262.817	Negative charged surface: 144.967	Volume: 203.75
Hydrophobic surface: 191.817	Hydrophilic surface: 221.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.