MMsINC Database Search


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MMsINC code: MMs00327685

Type: Neutral
Formula: C₁₉H₂₁N₅O₄

SMILES:

O=C1N(CC(O)=O)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C

InChI:

InChI=1/C19H21N5O4/c1-11-8-22(13-7-5-4-6-12(13)2)18-20-16-15(23(18)9-11)17(27)24(10-14(25)26)19(28)21(16)3/h4-7,11H,8-10H2,1-3H3,(H,25,26)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4921 kcal/mol

Physical Properties
Molecular Weight: 383.408 g/mol	logS: -3.75003	SlogP: 2.34232	Reactive groups: 0

Topological Properties
Globularity: 0.118483	Sterimol/B1: 2.26167	Sterimol/B2: 5.51496	Sterimol/B3: 5.97447
Sterimol/B4: 6.24246	Sterimol/L: 16.0067

Surface and Volume Properties
Accessible surface: 616.575	Positive charged surface: 411.827	Negative charged surface: 204.748	Volume: 348.75
Hydrophobic surface: 414.825	Hydrophilic surface: 201.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs00327686
ASINEX-ZINC04370757