MMsINC Database Search


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MMsINC code: MMs03653951

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

O=C(Nc1ncccc1)c1c2c(ccc1)cccc2C(=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-16(19-14-9-1-2-10-18-14)12-7-3-5-11-6-4-8-13(15(11)12)17(21)22/h1-10H,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9774 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -4.51572	SlogP: 1.8506	Reactive groups: 0

Topological Properties
Globularity: 0.0557921	Sterimol/B1: 2.70272	Sterimol/B2: 4.38649	Sterimol/B3: 4.50432
Sterimol/B4: 6.00834	Sterimol/L: 14.9622

Surface and Volume Properties
Accessible surface: 494.57	Positive charged surface: 244.848	Negative charged surface: 240.176	Volume: 267.875
Hydrophobic surface: 378.032	Hydrophilic surface: 116.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03653950
PUBCHEM-ZINC06277109