MMsINC Database Search


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MMsINC code: MMs03384075

Type: Ionized
Formula: C₁₈H₁₃N₂O₃-

SMILES:

Oc1c2c(cccc2)c(N=Nc2ccccc2C)cc1C(=O)[O-]

InChI:

InChI=1/C18H14N2O3/c1-11-6-2-5-9-15(11)19-20-16-10-14(18(22)23)17(21)13-8-4-3-7-12(13)16/h2-10,21H,1H3,(H,22,23)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5173 kcal/mol

Physical Properties
Molecular Weight: 305.313 g/mol	logS: -5.18393	SlogP: 3.63272	Reactive groups: 0

Topological Properties
Globularity: 0.0104849	Sterimol/B1: 2.37603	Sterimol/B2: 2.66042	Sterimol/B3: 3.82856
Sterimol/B4: 7.95419	Sterimol/L: 14.4035

Surface and Volume Properties
Accessible surface: 526.184	Positive charged surface: 242.713	Negative charged surface: 272.667	Volume: 285.25
Hydrophobic surface: 416.31	Hydrophilic surface: 109.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03384074
PUBCHEM-ZINC05782811