MMsINC Database Search


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MMsINC code: MMs01274645

Type: Neutral
Formula: C₁₅H₂₂N₄O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCC)CCC(O)=O)CCC

InChI:

InChI=1/C15H22N4O4/c1-3-5-9-18-10(6-7-11(20)21)16-13-12(18)14(22)17-15(23)19(13)8-4-2/h3-9H2,1-2H3,(H,20,21)(H,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.6943 kcal/mol

Physical Properties
Molecular Weight: 322.365 g/mol	logS: -2.11211	SlogP: 2.04657	Reactive groups: 0

Topological Properties
Globularity: 0.0709819	Sterimol/B1: 2.35278	Sterimol/B2: 3.30008	Sterimol/B3: 4.16039
Sterimol/B4: 9.32316	Sterimol/L: 15.6297

Surface and Volume Properties
Accessible surface: 584.609	Positive charged surface: 402.708	Negative charged surface: 181.901	Volume: 305
Hydrophobic surface: 316.066	Hydrophilic surface: 268.543

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

MMs01274646
ENAMINE-ZINC02649892