MMsINC Database Search


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MMsINC code: MMs03289520

Type: Neutral
Formula: C₁₂H₁₈N₄O₄

SMILES:

O=C1N(CC)C(=O)N(c2ncn(c12)CC(O)CO)CC

InChI:

InChI=1/C12H18N4O4/c1-3-15-10-9(11(19)16(4-2)12(15)20)14(7-13-10)5-8(18)6-17/h7-8,17-18H,3-6H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.56677 kcal/mol

Physical Properties
Molecular Weight: 282.3 g/mol	logS: -0.93767	SlogP: -0.0753	Reactive groups: 0

Topological Properties
Globularity: 0.101752	Sterimol/B1: 2.2105	Sterimol/B2: 2.24499	Sterimol/B3: 4.32027
Sterimol/B4: 8.54681	Sterimol/L: 13.3245

Surface and Volume Properties
Accessible surface: 495.546	Positive charged surface: 374.598	Negative charged surface: 120.948	Volume: 258.5
Hydrophobic surface: 309.015	Hydrophilic surface: 186.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.