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NANOSIN-ZINC04750487

MMsINC code: MMs02211722

Type: Ionized
Formula: C₂₂H₁₆N₅O₃-

SMILES:

O=C([O-])c1ccc(cc1)\C=N\NC(=O)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C22H17N5O3/c28-20(26-24-13-15-8-10-16(11-9-15)22(29)30)14-27-19-7-2-1-5-17(19)25-21(27)18-6-3-4-12-23-18/h1-13H,14H2,(H,26,28)(H,29,30)/p-1/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5811 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.402 g/mol	logS: -5.50447	SlogP: 1.8785	Reactive groups: 0

Topological Properties
Globularity: 0.0821663	Sterimol/B1: 2.71397	Sterimol/B2: 3.10729	Sterimol/B3: 5.58929
Sterimol/B4: 9.5459	Sterimol/L: 17.7587

Surface and Volume Properties
Accessible surface: 654.582	Positive charged surface: 341.703	Negative charged surface: 312.879	Volume: 367.75
Hydrophobic surface: 478.762	Hydrophilic surface: 175.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02211721
NANOSIN-ZINC04750487