MMsINC Database Search


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MMsINC code: MMs01927422

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

o1c2c(ncnc2NC)c2c1cccc2

InChI:

InChI=1/C11H9N3O/c1-12-11-10-9(13-6-14-11)7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9073 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -3.65627	SlogP: 2.4177	Reactive groups: 0

Topological Properties
Globularity: 0.00690895	Sterimol/B1: 2.37491	Sterimol/B2: 2.37548	Sterimol/B3: 3.33891
Sterimol/B4: 5.65628	Sterimol/L: 12.7127

Surface and Volume Properties
Accessible surface: 401.313	Positive charged surface: 288.343	Negative charged surface: 107.29	Volume: 188.25
Hydrophobic surface: 297.194	Hydrophilic surface: 104.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.