MMsINC Database Search


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MMsINC code: MMs02082237

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

O(C)c1ccc(cc1Nc1ncnc2n(nnc12)CC)C

InChI:

InChI=1/C14H16N6O/c1-4-20-14-12(18-19-20)13(15-8-16-14)17-10-7-9(2)5-6-11(10)21-3/h5-8H,4H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0876 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -3.50112	SlogP: 2.56822	Reactive groups: 0

Topological Properties
Globularity: 0.0299406	Sterimol/B1: 2.34168	Sterimol/B2: 3.94415	Sterimol/B3: 4.9801
Sterimol/B4: 5.87336	Sterimol/L: 15.3049

Surface and Volume Properties
Accessible surface: 531.892	Positive charged surface: 380.121	Negative charged surface: 151.771	Volume: 269.125
Hydrophobic surface: 383.717	Hydrophilic surface: 148.175

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.