MMsINC Database Search


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MMsINC code: MMs00839054

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C(C(=O)C)C

InChI:

InChI=1/C15H21N5O4/c1-9(10(2)21)20-11-12(17(3)15(23)18(4)13(11)22)16-14(20)19-5-7-24-8-6-19/h9H,5-8H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5753 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -2.17488	SlogP: 0.607	Reactive groups: 0

Topological Properties
Globularity: 0.175744	Sterimol/B1: 2.30298	Sterimol/B2: 3.01545	Sterimol/B3: 5.89648
Sterimol/B4: 7.97511	Sterimol/L: 13.8456

Surface and Volume Properties
Accessible surface: 542.223	Positive charged surface: 436.921	Negative charged surface: 105.302	Volume: 307.125
Hydrophobic surface: 414.479	Hydrophilic surface: 127.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.