MMsINC Database Search


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MMsINC code: MMs02349677

Type: Ionized
Formula: C₁₅H₁₁N₂O₃-

SMILES:

O=C(N1Cc2c(nc3c(c2)cccc3)C1)\C=C\C(=O)[O-]

InChI:

InChI=1/C15H12N2O3/c18-14(5-6-15(19)20)17-8-11-7-10-3-1-2-4-12(10)16-13(11)9-17/h1-7H,8-9H2,(H,19,20)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4886 kcal/mol

Physical Properties
Molecular Weight: 267.264 g/mol	logS: -3.05099	SlogP: 0.9159	Reactive groups: 0

Topological Properties
Globularity: 0.00689328	Sterimol/B1: 2.38617	Sterimol/B2: 2.38792	Sterimol/B3: 3.99029
Sterimol/B4: 4.32969	Sterimol/L: 17.1886

Surface and Volume Properties
Accessible surface: 490.071	Positive charged surface: 250.605	Negative charged surface: 233.931	Volume: 248.5
Hydrophobic surface: 307.969	Hydrophilic surface: 182.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02349676
NCID-ZINC01725942