MMsINC Database Search


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MMsINC code: MMs01242939

Type: Neutral
Formula: C₁₃H₂₀N₄O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCCC)CCCC

InChI:

InChI=1/C13H20N4O2/c1-3-5-7-16-9-14-11-10(16)12(18)15-13(19)17(11)8-6-4-2/h9H,3-8H2,1-2H3,(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.4627 kcal/mol

Physical Properties
Molecular Weight: 264.329 g/mol	logS: -2.88272	SlogP: 2.4195	Reactive groups: 0

Topological Properties
Globularity: 0.0911329	Sterimol/B1: 2.39542	Sterimol/B2: 2.91246	Sterimol/B3: 5.36901
Sterimol/B4: 5.96485	Sterimol/L: 16.0184

Surface and Volume Properties
Accessible surface: 512.902	Positive charged surface: 381.292	Negative charged surface: 131.61	Volume: 263
Hydrophobic surface: 341.698	Hydrophilic surface: 171.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.