MMsINC Database Search


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MMsINC code: MMs00260560

Type: Neutral
Formula: C₁₃H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)NCC)C

InChI:

InChI=1/C13H21N5O2/c1-4-6-7-8-18-9-10(15-12(18)14-5-2)17(3)13(20)16-11(9)19/h4-8H2,1-3H3,(H,14,15)(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.6434 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -3.07915	SlogP: 2.0711	Reactive groups: 0

Topological Properties
Globularity: 0.0623594	Sterimol/B1: 2.71949	Sterimol/B2: 3.63399	Sterimol/B3: 4.61274
Sterimol/B4: 8.0075	Sterimol/L: 14.9261

Surface and Volume Properties
Accessible surface: 539.197	Positive charged surface: 416.918	Negative charged surface: 122.279	Volume: 274.875
Hydrophobic surface: 342.764	Hydrophilic surface: 196.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.