MMsINC Database Search


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MMsINC code: MMs00181736

Type: Neutral
Formula: C₁₅H₂₁N₅O₅

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(CC(OCC)=O)C(=O)c2n1C

InChI:

InChI=1/C15H21N5O5/c1-4-25-10(21)9-20-13(22)11-12(18(3)15(20)23)16-14(17(11)2)19-5-7-24-8-6-19/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3587 kcal/mol

Physical Properties
Molecular Weight: 351.363 g/mol	logS: -2.24434	SlogP: 0.191	Reactive groups: 1

Topological Properties
Globularity: 0.0492945	Sterimol/B1: 2.87482	Sterimol/B2: 3.32077	Sterimol/B3: 4.12032
Sterimol/B4: 6.56129	Sterimol/L: 17.9376

Surface and Volume Properties
Accessible surface: 592.837	Positive charged surface: 481.092	Negative charged surface: 111.745	Volume: 313.5
Hydrophobic surface: 422.406	Hydrophilic surface: 170.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.