MMsINC Database Search


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MMsINC code: MMs02898611

Type: Ionized
Formula: C₁₆H₁₃N₂O₂-

SMILES:

O=C([O-])CC(c1cccnc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N2O2/c19-16(20)8-13(11-4-3-7-17-9-11)14-10-18-15-6-2-1-5-12(14)15/h1-7,9-10,13,18H,8H2,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6233 kcal/mol

Physical Properties
Molecular Weight: 265.292 g/mol	logS: -2.23234	SlogP: 1.8348	Reactive groups: 0

Topological Properties
Globularity: 0.240561	Sterimol/B1: 3.21155	Sterimol/B2: 3.31744	Sterimol/B3: 5.28758
Sterimol/B4: 6.01705	Sterimol/L: 12.411

Surface and Volume Properties
Accessible surface: 476.151	Positive charged surface: 267.507	Negative charged surface: 204.962	Volume: 256.75
Hydrophobic surface: 333.498	Hydrophilic surface: 142.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02898610
PUBCHEM-ZINC02545448