MMsINC Database Search


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MMsINC code: MMs00089111

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(NCc1cccnc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H14N2O/c20-17(19-12-13-4-3-9-18-11-13)16-8-7-14-5-1-2-6-15(14)10-16/h1-11H,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0241 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.91865	SlogP: 3.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0351009	Sterimol/B1: 3.22078	Sterimol/B2: 3.49806	Sterimol/B3: 3.73485
Sterimol/B4: 5.28267	Sterimol/L: 16.5251

Surface and Volume Properties
Accessible surface: 514.458	Positive charged surface: 302.215	Negative charged surface: 201.172	Volume: 261.375
Hydrophobic surface: 452.519	Hydrophilic surface: 61.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.