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COMGENEX-ZINC06688506

MMsINC code: MMs01183471

Type: Tautomer
Formula: C₂₂H₂₃N₆O₃-

SMILES:

O1CCOC1CN(C(=O)c1ccc(nc1)N1NC=C[CH-]1)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C22H23N6O3/c1-26-18-6-3-2-5-17(18)25-20(26)14-27(15-21-30-11-12-31-21)22(29)16-7-8-19(23-13-16)28-10-4-9-24-28/h2-10,13,21,24H,11-12,14-15H2,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.744 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.465 g/mol	logS: -2.49713	SlogP: 2.60929	Reactive groups: 0

Topological Properties
Globularity: 0.127237	Sterimol/B1: 2.07619	Sterimol/B2: 4.41916	Sterimol/B3: 6.76227
Sterimol/B4: 7.3505	Sterimol/L: 18.2761

Surface and Volume Properties
Accessible surface: 675.465	Positive charged surface: 442.438	Negative charged surface: 233.027	Volume: 393.75
Hydrophobic surface: 545.428	Hydrophilic surface: 130.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	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: 0

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Parent related molecule:

MMs01183470
COMGENEX-ZINC06688506