MMsINC Database Search


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MMsINC code: MMs01185678

Type: Ionized
Formula: C₁₄H₁₆N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC)CCNC(=O)C

InChI:

InChI=1/C14H17N3O3/c1-3-17-12-5-4-10(14(19)20)8-11(12)16-13(17)6-7-15-9(2)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0189 kcal/mol

Physical Properties
Molecular Weight: 274.3 g/mol	logS: -2.30243	SlogP: 0.36467	Reactive groups: 0

Topological Properties
Globularity: 0.0432701	Sterimol/B1: 2.22881	Sterimol/B2: 2.48904	Sterimol/B3: 3.77011
Sterimol/B4: 7.05588	Sterimol/L: 16.3853

Surface and Volume Properties
Accessible surface: 501.721	Positive charged surface: 304.857	Negative charged surface: 196.864	Volume: 259.75
Hydrophobic surface: 325.699	Hydrophilic surface: 176.022

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:

MMs01185677
COMGENEX-ZINC06690349