MMsINC Database Search


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MMsINC code: MMs02152053

Type: Neutral
Formula: C₁₇H₁₉N₅O₅

SMILES:

O(CC(O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)c1ccccc1C(=O)N

InChI:

InChI=1/C17H19N5O5/c1-20-15-13(16(25)21(2)17(20)26)22(9-19-15)7-10(23)8-27-12-6-4-3-5-11(12)14(18)24/h3-6,9-10,23H,7-8H2,1-2H3,(H2,18,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1002 kcal/mol

Physical Properties
Molecular Weight: 373.369 g/mol	logS: -2.58263	SlogP: 0.3301	Reactive groups: 0

Topological Properties
Globularity: 0.104351	Sterimol/B1: 2.8265	Sterimol/B2: 4.27977	Sterimol/B3: 5.02141
Sterimol/B4: 5.90621	Sterimol/L: 17.7951

Surface and Volume Properties
Accessible surface: 612.94	Positive charged surface: 447.597	Negative charged surface: 165.343	Volume: 330
Hydrophobic surface: 409.729	Hydrophilic surface: 203.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.