MMsINC Database Search


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MMsINC code: MMs02641365

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H11N3O/c18-12-4-1-10(2-5-12)8-15-11-3-6-13-14(7-11)17-9-16-13/h1-9,18H,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9428 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.36737	SlogP: 3.0191	Reactive groups: 0

Topological Properties
Globularity: 0.0222079	Sterimol/B1: 2.097	Sterimol/B2: 2.97457	Sterimol/B3: 3.43999
Sterimol/B4: 4.84553	Sterimol/L: 16.4309

Surface and Volume Properties
Accessible surface: 471.28	Positive charged surface: 297.682	Negative charged surface: 173.598	Volume: 226.625
Hydrophobic surface: 349.262	Hydrophilic surface: 122.018

Pharmacophoric Properties
Hydrogen bond donors: 3	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.