MMsINC Database Search


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MMsINC code: MMs02708704

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O=C(Nc1cc2ncn(c2cc1)Cc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C18H17N3O3/c22-17(8-9-18(23)24)20-14-6-7-16-15(10-14)19-12-21(16)11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5257 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -3.68871	SlogP: 1.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0522243	Sterimol/B1: 2.18961	Sterimol/B2: 3.1719	Sterimol/B3: 5.10149
Sterimol/B4: 5.61816	Sterimol/L: 19.3915

Surface and Volume Properties
Accessible surface: 575.795	Positive charged surface: 329.483	Negative charged surface: 246.311	Volume: 305
Hydrophobic surface: 396.168	Hydrophilic surface: 179.627

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

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Parent related molecule:

MMs02708703
PUBCHEM-ZINC00577453