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MMsINC code: MMs00120463

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

Oc1cc2nc([nH]c2cc1)-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5903 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.84917	SlogP: 2.5177	Reactive groups: 0

Topological Properties
Globularity: 0.00165403	Sterimol/B1: 2.17181	Sterimol/B2: 2.17279	Sterimol/B3: 2.59938
Sterimol/B4: 5.31842	Sterimol/L: 15.0373

Surface and Volume Properties
Accessible surface: 436.184	Positive charged surface: 265.078	Negative charged surface: 171.106	Volume: 213.875
Hydrophobic surface: 288.768	Hydrophilic surface: 147.416

Pharmacophoric Properties
Hydrogen bond donors: 4	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.