MMsINC Database Search


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MMsINC code: MMs02109970

Type: Neutral
Formula: C₁₅H₁₇N₇O

SMILES:

O(C)c1ccc(cc1)Cc1c(nc(nc1N)Cn1ncnc1)N

InChI:

InChI=1/C15H17N7O/c1-23-11-4-2-10(3-5-11)6-12-14(16)20-13(21-15(12)17)7-22-9-18-8-19-22/h2-5,8-9H,6-7H2,1H3,(H4,16,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5945 kcal/mol

Physical Properties
Molecular Weight: 311.349 g/mol	logS: -2.29756	SlogP: 1.14657	Reactive groups: 0

Topological Properties
Globularity: 0.0978137	Sterimol/B1: 2.52364	Sterimol/B2: 3.51586	Sterimol/B3: 5.40356
Sterimol/B4: 5.50759	Sterimol/L: 17.2625

Surface and Volume Properties
Accessible surface: 560.162	Positive charged surface: 423.963	Negative charged surface: 136.199	Volume: 292.625
Hydrophobic surface: 338.743	Hydrophilic surface: 221.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.