MMsINC Database Search


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MMsINC code: MMs01313096

Type: Ionized
Formula: C₂₁H₁₆N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O2/c1-13-8-10-16(11-9-13)24-20-19(14(2)23-24)17(21(25)26)12-18(22-20)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4386 kcal/mol

Physical Properties
Molecular Weight: 342.378 g/mol	logS: -6.77673	SlogP: 3.06784	Reactive groups: 0

Topological Properties
Globularity: 0.0244517	Sterimol/B1: 2.59776	Sterimol/B2: 2.97323	Sterimol/B3: 3.88996
Sterimol/B4: 9.13441	Sterimol/L: 15.0721

Surface and Volume Properties
Accessible surface: 600.169	Positive charged surface: 304.448	Negative charged surface: 285.278	Volume: 330.75
Hydrophobic surface: 510.591	Hydrophilic surface: 89.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01313095
ENAMINE-ZINC03220568