MMsINC Database Search


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MMsINC code: MMs01730265

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)NC1CCCCC1)C

InChI:

InChI=1/C14H21N5O2/c1-3-19-10-11(18(2)14(21)17-12(10)20)16-13(19)15-9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,15,16)(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.5879 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -2.99087	SlogP: 2.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0752061	Sterimol/B1: 2.54791	Sterimol/B2: 2.61063	Sterimol/B3: 3.96738
Sterimol/B4: 8.96198	Sterimol/L: 14.1621

Surface and Volume Properties
Accessible surface: 526.91	Positive charged surface: 404.629	Negative charged surface: 122.282	Volume: 276.5
Hydrophobic surface: 364.185	Hydrophilic surface: 162.725

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.