MMsINC Database Search


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MMsINC code: MMs02658290

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=C(N)C=C2)c1

InChI:

InChI=1/C13H11N3O/c14-10-3-6-13-15-12(8-16(13)7-10)9-1-4-11(17)5-2-9/h1-8,17H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1855 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.40586	SlogP: 2.0396	Reactive groups: 0

Topological Properties
Globularity: 0.00173013	Sterimol/B1: 2.12871	Sterimol/B2: 2.19441	Sterimol/B3: 3.07057
Sterimol/B4: 4.92252	Sterimol/L: 15.2371

Surface and Volume Properties
Accessible surface: 436.644	Positive charged surface: 255.993	Negative charged surface: 180.651	Volume: 213.75
Hydrophobic surface: 296.702	Hydrophilic surface: 139.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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.