MMsINC Database Search


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MMsINC code: MMs03109669

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1cc(ccc1)-c1nc(NCc2ncc(nc2)C)ccn1

InChI:

InChI=1/C17H17N5O/c1-12-9-20-14(10-19-12)11-21-16-6-7-18-17(22-16)13-4-3-5-15(8-13)23-2/h3-10H,11H2,1-2H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8953 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.84943	SlogP: 3.12912	Reactive groups: 0

Topological Properties
Globularity: 0.0189856	Sterimol/B1: 2.91736	Sterimol/B2: 3.47044	Sterimol/B3: 3.63756
Sterimol/B4: 7.41941	Sterimol/L: 19.885

Surface and Volume Properties
Accessible surface: 587.19	Positive charged surface: 435.968	Negative charged surface: 146.385	Volume: 299.5
Hydrophobic surface: 497.749	Hydrophilic surface: 89.441

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.