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MMsINC code: MMs01884528

Type: Neutral
Formula: C₁₅H₂₃N₇O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)N1CCN(CC1)CC(=O)N)C

InChI:

InChI=1/C15H23N7O3/c1-3-4-22-11-12(19(2)15(25)18-13(11)24)17-14(22)21-7-5-20(6-8-21)9-10(16)23/h3-9H2,1-2H3,(H2,16,23)(H,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8902 kcal/mol

Physical Properties
Molecular Weight: 349.395 g/mol	logS: -2.17774	SlogP: -0.5336	Reactive groups: 0

Topological Properties
Globularity: 0.0830795	Sterimol/B1: 2.01153	Sterimol/B2: 2.74453	Sterimol/B3: 4.46674
Sterimol/B4: 10.0586	Sterimol/L: 16.3378

Surface and Volume Properties
Accessible surface: 595.43	Positive charged surface: 464.915	Negative charged surface: 130.515	Volume: 319.125
Hydrophobic surface: 325.771	Hydrophilic surface: 269.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01884529
IBS-ZINC04316409