MMsINC Database Search


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MMsINC code: MMs00858839

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(NCCc1ccncc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O3/c18-14(12-3-1-2-4-13(12)15(19)20)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6545 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.33209	SlogP: 0.41757	Reactive groups: 0

Topological Properties
Globularity: 0.0317117	Sterimol/B1: 2.43757	Sterimol/B2: 2.53684	Sterimol/B3: 3.4566
Sterimol/B4: 6.40513	Sterimol/L: 15.8733

Surface and Volume Properties
Accessible surface: 491.626	Positive charged surface: 294.239	Negative charged surface: 197.387	Volume: 254.375
Hydrophobic surface: 372.964	Hydrophilic surface: 118.662

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:

MMs00858838
CHEMDIV-ZINC00808156