MMsINC Database Search


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MMsINC code: MMs00040934

Type: Neutral
Formula: C₁₂H₂₀N₄O₃

SMILES:

O=C1NCCCC1NC(=O)C1NCCN(C1)C(=O)C

InChI:

InChI=1/C12H20N4O3/c1-8(17)16-6-5-13-10(7-16)12(19)15-9-3-2-4-14-11(9)18/h9-10,13H,2-7H2,1H3,(H,14,18)(H,15,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5276 kcal/mol

Physical Properties
Molecular Weight: 268.317 g/mol	logS: -0.47778	SlogP: -1.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0731633	Sterimol/B1: 2.60064	Sterimol/B2: 3.13703	Sterimol/B3: 4.22269
Sterimol/B4: 6.03549	Sterimol/L: 14.8

Surface and Volume Properties
Accessible surface: 486.952	Positive charged surface: 370.682	Negative charged surface: 116.27	Volume: 252.5
Hydrophobic surface: 331.332	Hydrophilic surface: 155.62

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.