MMsINC Database Search


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MMsINC code: MMs03002231

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc(N)ccc1

InChI:

InChI=1/C17H14N2O/c18-14-8-3-7-13(11-14)17(20)19-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9232 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.95363	SlogP: 3.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0126683	Sterimol/B1: 2.10124	Sterimol/B2: 3.02658	Sterimol/B3: 3.18997
Sterimol/B4: 6.759	Sterimol/L: 15.4594

Surface and Volume Properties
Accessible surface: 490.348	Positive charged surface: 267.455	Negative charged surface: 212.536	Volume: 259.75
Hydrophobic surface: 399.599	Hydrophilic surface: 90.749

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