MMsINC Database Search


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MMsINC code: MMs01661256

Type: Neutral
Formula: C₁₈H₁₉N₇O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)Nc1n(nc(c1)C)-c1ccc(cc1)C)C

InChI:

InChI=1/C18H19N7O2/c1-10-5-7-12(8-6-10)25-13(9-11(2)22-25)19-17-20-14-15(21-17)23(3)18(27)24(4)16(14)26/h5-9H,1-4H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5231 kcal/mol

Physical Properties
Molecular Weight: 365.397 g/mol	logS: -4.26886	SlogP: 2.59764	Reactive groups: 0

Topological Properties
Globularity: 0.014837	Sterimol/B1: 2.67766	Sterimol/B2: 2.67917	Sterimol/B3: 2.72673
Sterimol/B4: 9.1695	Sterimol/L: 17.4818

Surface and Volume Properties
Accessible surface: 633.996	Positive charged surface: 416.688	Negative charged surface: 217.308	Volume: 334.25
Hydrophobic surface: 477.757	Hydrophilic surface: 156.239

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.