MMsINC Database Search


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MMsINC code: MMs01308877

Type: Neutral
Formula: C₁₅H₂₀N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N1CCN(CC1)C(=O)C)C

InChI:

InChI=1/C15H20N6O4/c1-10(22)19-4-6-20(7-5-19)11(23)8-21-9-16-13-12(21)14(24)18(3)15(25)17(13)2/h9H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9356 kcal/mol

Physical Properties
Molecular Weight: 348.363 g/mol	logS: -0.97769	SlogP: -0.518	Reactive groups: 0

Topological Properties
Globularity: 0.0673965	Sterimol/B1: 2.70466	Sterimol/B2: 4.44897	Sterimol/B3: 4.58958
Sterimol/B4: 5.33228	Sterimol/L: 17.6696

Surface and Volume Properties
Accessible surface: 574.723	Positive charged surface: 449.659	Negative charged surface: 125.064	Volume: 311.625
Hydrophobic surface: 424.782	Hydrophilic surface: 149.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.