MMsINC Database Search


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MMsINC code: MMs00114609

Type: Neutral
Formula: C₁₅H₂₂N₆O₃

SMILES:

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

InChI:

InChI=1/C15H22N6O3/c1-4-19-5-7-20(8-6-19)11(22)9-21-10-16-13-12(21)14(23)18(3)15(24)17(13)2/h10H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7904 kcal/mol

Physical Properties
Molecular Weight: 334.38 g/mol	logS: -1.12885	SlogP: -0.0446	Reactive groups: 0

Topological Properties
Globularity: 0.0679007	Sterimol/B1: 2.43512	Sterimol/B2: 4.44865	Sterimol/B3: 4.83539
Sterimol/B4: 5.82683	Sterimol/L: 17.1063

Surface and Volume Properties
Accessible surface: 576.884	Positive charged surface: 483.057	Negative charged surface: 93.8274	Volume: 309.625
Hydrophobic surface: 443.412	Hydrophilic surface: 133.472

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

MMs00114610
ASINEX-ZINC00304108