MMsINC Database Search


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MMsINC code: MMs03203072

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O(C(=O)CCc1nc2c3nc(n(c3ccc2nc1)C)N)CC

InChI:

InChI=1/C15H17N5O2/c1-3-22-12(21)7-4-9-8-17-10-5-6-11-14(13(10)18-9)19-15(16)20(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8751 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -2.12566	SlogP: 1.95357	Reactive groups: 1

Topological Properties
Globularity: 0.0337884	Sterimol/B1: 2.13968	Sterimol/B2: 3.96081	Sterimol/B3: 4.48822
Sterimol/B4: 6.21204	Sterimol/L: 18.0906

Surface and Volume Properties
Accessible surface: 561.782	Positive charged surface: 409.077	Negative charged surface: 152.705	Volume: 280.625
Hydrophobic surface: 363.121	Hydrophilic surface: 198.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.