MMsINC Database Search


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MMsINC code: MMs03432517

Type: Neutral
Formula: C₁₅H₁₇N₇O

SMILES:

O(C)c1cccc(C)c1NCc1nc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C15H17N7O/c1-8-4-3-5-10(23-2)11(8)18-6-9-7-19-14-12(20-9)13(16)21-15(17)22-14/h3-5,7,18H,6H2,1-2H3,(H4,16,17,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.958 kcal/mol

Physical Properties
Molecular Weight: 311.349 g/mol	logS: -3.10689	SlogP: 1.77972	Reactive groups: 0

Topological Properties
Globularity: 0.0387375	Sterimol/B1: 2.02834	Sterimol/B2: 2.13102	Sterimol/B3: 4.04243
Sterimol/B4: 8.25595	Sterimol/L: 16.8299

Surface and Volume Properties
Accessible surface: 559.561	Positive charged surface: 407.879	Negative charged surface: 151.682	Volume: 288.875
Hydrophobic surface: 317.332	Hydrophilic surface: 242.229

Pharmacophoric Properties
Hydrogen bond donors: 3	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.