MMsINC Database Search


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MMsINC code: MMs00124156

Type: Neutral
Formula: C₁₅H₂₀N₆O₃

SMILES:

O(c1ccc(OCC(=O)N)cc1)c1nc(nc(n1)N(C)C)N(C)C

InChI:

InChI=1/C15H20N6O3/c1-20(2)13-17-14(21(3)4)19-15(18-13)24-11-7-5-10(6-8-11)23-9-12(16)22/h5-8H,9H2,1-4H3,(H2,16,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6261 kcal/mol

Physical Properties
Molecular Weight: 332.364 g/mol	logS: -4.22189	SlogP: 0.66	Reactive groups: 0

Topological Properties
Globularity: 0.05041	Sterimol/B1: 2.49417	Sterimol/B2: 2.91023	Sterimol/B3: 4.46442
Sterimol/B4: 7.9668	Sterimol/L: 18.4901

Surface and Volume Properties
Accessible surface: 605.721	Positive charged surface: 490.961	Negative charged surface: 114.76	Volume: 311.5
Hydrophobic surface: 445.493	Hydrophilic surface: 160.228

Pharmacophoric Properties
Hydrogen bond donors: 1	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.