MMsINC Database Search


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MMsINC code: MMs01530546

Type: Neutral
Formula: C₁₃H₁₇N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCCOC(=O)C)C

InChI:

InChI=1/C13H17N5O5/c1-8(19)23-5-4-14-9(20)6-18-7-15-11-10(18)12(21)17(3)13(22)16(11)2/h7H,4-6H2,1-3H3,(H,14,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.06293 kcal/mol

Physical Properties
Molecular Weight: 323.309 g/mol	logS: -1.27643	SlogP: -0.5294	Reactive groups: 0

Topological Properties
Globularity: 0.0496605	Sterimol/B1: 2.61755	Sterimol/B2: 3.28712	Sterimol/B3: 4.05915
Sterimol/B4: 6.89327	Sterimol/L: 16.9668

Surface and Volume Properties
Accessible surface: 574.877	Positive charged surface: 440.754	Negative charged surface: 134.124	Volume: 283.125
Hydrophobic surface: 404.206	Hydrophilic surface: 170.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.