MMsINC Database Search


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MMsINC code: MMs03215603

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1c2[nH]c3c(c2ccc1)c(c1c(ccnc1)c3C)C

InChI:

InChI=1/C17H14N2O/c1-9-13-8-18-7-6-11(13)10(2)16-15(9)12-4-3-5-14(20)17(12)19-16/h3-8,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0749 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.41364	SlogP: 4.19174	Reactive groups: 0

Topological Properties
Globularity: 0.0123193	Sterimol/B1: 2.0327	Sterimol/B2: 2.43347	Sterimol/B3: 2.50715
Sterimol/B4: 7.71152	Sterimol/L: 14.2451

Surface and Volume Properties
Accessible surface: 461.353	Positive charged surface: 276.092	Negative charged surface: 162.169	Volume: 255.375
Hydrophobic surface: 386.145	Hydrophilic surface: 75.208

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.