MMsINC Database Search


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MMsINC code: MMs02206242

Type: Neutral
Formula: C₁₃H₂₁N₅O

SMILES:

O=C1N=C(N(CCCC)CCCC)c2nc[nH]c2N1

InChI:

InChI=1/C13H21N5O/c1-3-5-7-18(8-6-4-2)12-10-11(15-9-14-10)16-13(19)17-12/h9H,3-8H2,1-2H3,(H2,14,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4682 kcal/mol

Physical Properties
Molecular Weight: 263.345 g/mol	logS: -3.08348	SlogP: 2.604	Reactive groups: 0

Topological Properties
Globularity: 0.108032	Sterimol/B1: 2.51513	Sterimol/B2: 4.21762	Sterimol/B3: 4.98358
Sterimol/B4: 6.66148	Sterimol/L: 13.2299

Surface and Volume Properties
Accessible surface: 516.068	Positive charged surface: 393.579	Negative charged surface: 122.488	Volume: 265.125
Hydrophobic surface: 341.161	Hydrophilic surface: 174.907

Pharmacophoric Properties
Hydrogen bond donors: 3	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.