MMsINC Database Search


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MMsINC code: MMs00265078

Type: Neutral
Formula: C₁₇H₁₉N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NCCCO)C

InChI:

InChI=1/C17H19N5O4/c1-21-14-13(15(25)20-17(21)26)22(16(19-14)18-8-5-9-23)10-12(24)11-6-3-2-4-7-11/h2-4,6-7,23H,5,8-10H2,1H3,(H,18,19)(H,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.123029 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -3.291	SlogP: 1.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0818626	Sterimol/B1: 3.42172	Sterimol/B2: 3.95239	Sterimol/B3: 4.06549
Sterimol/B4: 10.8247	Sterimol/L: 14.8454

Surface and Volume Properties
Accessible surface: 618.825	Positive charged surface: 423.243	Negative charged surface: 195.583	Volume: 323.25
Hydrophobic surface: 394.351	Hydrophilic surface: 224.474

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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Ions/Tautomers related molecules: no related molecules available.