MMsINC Database Search


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MMsINC code: MMs00321593

Type: Neutral
Formula: C₁₃H₂₁N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOC)N(CC)CC)C

InChI:

InChI=1/C13H21N5O3/c1-5-17(6-2)12-14-10-9(18(12)7-8-21-4)11(19)15-13(20)16(10)3/h5-8H2,1-4H3,(H,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1506 kcal/mol

Physical Properties
Molecular Weight: 295.343 g/mol	logS: -2.12053	SlogP: 0.9417	Reactive groups: 0

Topological Properties
Globularity: 0.200965	Sterimol/B1: 2.31656	Sterimol/B2: 2.35028	Sterimol/B3: 5.7678
Sterimol/B4: 9.2585	Sterimol/L: 12.8005

Surface and Volume Properties
Accessible surface: 523.529	Positive charged surface: 413.395	Negative charged surface: 110.134	Volume: 279.875
Hydrophobic surface: 340.624	Hydrophilic surface: 182.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.