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COMGENEX-ZINC06696986

MMsINC code: MMs01188946

Type: Ionized
Formula: C₁₉H₁₈N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-12(23)20-16(10-13-6-4-3-5-7-13)18-21-15-11-14(19(24)25)8-9-17(15)22(18)2/h3-9,11,16H,10H2,1-2H3,(H,20,23)(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0685 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.371 g/mol	logS: -3.74312	SlogP: 1.81137	Reactive groups: 0

Topological Properties
Globularity: 0.067745	Sterimol/B1: 2.31697	Sterimol/B2: 2.43642	Sterimol/B3: 4.56445
Sterimol/B4: 8.32528	Sterimol/L: 17.6835

Surface and Volume Properties
Accessible surface: 585.238	Positive charged surface: 325.368	Negative charged surface: 259.87	Volume: 323.125
Hydrophobic surface: 444.496	Hydrophilic surface: 140.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01188945
COMGENEX-ZINC06696986