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ENAMINE-ZINC05269030

MMsINC code: MMs01606278

Type: Tautomer
Formula: C₂₁H₂₃N₅O₃

SMILES:

O=C(NNC(=O)CC(NC(=O)C)c1ccccc1)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C21H23N5O3/c1-14(27)22-17(15-8-4-3-5-9-15)12-20(28)24-25-21(29)13-19-23-16-10-6-7-11-18(16)26(19)2/h3-11,17H,12-13H2,1-2H3,(H,22,27)(H,24,28)(H,25,29)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5279 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.447 g/mol	logS: -3.85225	SlogP: 1.98537	Reactive groups: 0

Topological Properties
Globularity: 0.0498041	Sterimol/B1: 2.05649	Sterimol/B2: 3.86651	Sterimol/B3: 4.31015
Sterimol/B4: 8.22554	Sterimol/L: 20.2433

Surface and Volume Properties
Accessible surface: 699.778	Positive charged surface: 441.175	Negative charged surface: 258.603	Volume: 378.25
Hydrophobic surface: 546.447	Hydrophilic surface: 153.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01606277
ENAMINE-ZINC05269030