MMsINC Database Search


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MMsINC code: MMs01703335

Type: Neutral
Formula: C₁₆H₁₉N₇O

SMILES:

O=C(Nc1c(n(nc1C)C)C)Cn1nc(nn1)-c1ccccc1C

InChI:

InChI=1/C16H19N7O/c1-10-7-5-6-8-13(10)16-18-21-23(20-16)9-14(24)17-15-11(2)19-22(4)12(15)3/h5-8H,9H2,1-4H3,(H,17,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2829 kcal/mol

Physical Properties
Molecular Weight: 325.376 g/mol	logS: -3.34231	SlogP: 2.26316	Reactive groups: 0

Topological Properties
Globularity: 0.0752768	Sterimol/B1: 3.19561	Sterimol/B2: 3.3031	Sterimol/B3: 4.71476
Sterimol/B4: 6.83267	Sterimol/L: 17.2481

Surface and Volume Properties
Accessible surface: 603.074	Positive charged surface: 386.057	Negative charged surface: 217.016	Volume: 311.375
Hydrophobic surface: 492.698	Hydrophilic surface: 110.376

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.