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KEYORGANICS-ZINC03469744

MMsINC code: MMs02113813

Type: Tautomer
Formula: C₂₂H₂₀N₆O₂

SMILES:

O=C(N\C(=C\Nc1nc(ccn1)C)\C(=O)N\N=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N6O2/c1-16-12-13-23-22(26-16)24-15-19(27-20(29)18-10-6-3-7-11-18)21(30)28-25-14-17-8-4-2-5-9-17/h2-15H,1H3,(H,27,29)(H,28,30)(H,23,24,26)/b19-15+,25-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.528 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.442 g/mol	logS: -5.45763	SlogP: 2.61862	Reactive groups: 0

Topological Properties
Globularity: 0.0923159	Sterimol/B1: 4.00044	Sterimol/B2: 4.23475	Sterimol/B3: 5.03442
Sterimol/B4: 9.21022	Sterimol/L: 17.9059

Surface and Volume Properties
Accessible surface: 692.841	Positive charged surface: 403.667	Negative charged surface: 289.175	Volume: 385.5
Hydrophobic surface: 563.625	Hydrophilic surface: 129.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs02113812
KEYORGANICS-ZINC03469744