MMsINC Database Search


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MMsINC code: MMs00872956

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C1N(CCCCCC)C(=O)Nc2nc3cc(N)c(cc3nc12)C

InChI:

InChI=1/C17H21N5O2/c1-3-4-5-6-7-22-16(23)14-15(21-17(22)24)20-13-9-11(18)10(2)8-12(13)19-14/h8-9H,3-7,18H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2374 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.55128	SlogP: 3.08842	Reactive groups: 0

Topological Properties
Globularity: 0.0336945	Sterimol/B1: 2.335	Sterimol/B2: 2.94555	Sterimol/B3: 4.87278
Sterimol/B4: 6.16978	Sterimol/L: 19.5683

Surface and Volume Properties
Accessible surface: 590.095	Positive charged surface: 408.88	Negative charged surface: 181.215	Volume: 313.25
Hydrophobic surface: 363.839	Hydrophilic surface: 226.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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.