MMsINC Database Search


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MMsINC code: MMs03345928

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1ccc(cc1N=Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C17H14N2O/c1-12-9-10-17(20)16(11-12)19-18-15-8-4-6-13-5-2-3-7-14(13)15/h2-11,20H,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.913 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.26753	SlogP: 5.26922	Reactive groups: 0

Topological Properties
Globularity: 0.00498119	Sterimol/B1: 2.15248	Sterimol/B2: 2.50537	Sterimol/B3: 2.57519
Sterimol/B4: 7.50677	Sterimol/L: 14.7005

Surface and Volume Properties
Accessible surface: 506.669	Positive charged surface: 272.081	Negative charged surface: 223.959	Volume: 263.5
Hydrophobic surface: 461.328	Hydrophilic surface: 45.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.