MMsINC Database Search


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MMsINC code: MMs00331084

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C1NC(=NC(=C1)C(C)C)Nc1nc(c2c(n1)cc(cc2)C)C

InChI:

InChI=1/C17H19N5O/c1-9(2)13-8-15(23)21-17(19-13)22-16-18-11(4)12-6-5-10(3)7-14(12)20-16/h5-9H,1-4H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9392 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -5.17997	SlogP: 2.68424	Reactive groups: 0

Topological Properties
Globularity: 0.0379609	Sterimol/B1: 3.58824	Sterimol/B2: 3.65227	Sterimol/B3: 4.52246
Sterimol/B4: 5.05784	Sterimol/L: 15.5109

Surface and Volume Properties
Accessible surface: 541.926	Positive charged surface: 341.044	Negative charged surface: 195.572	Volume: 300.75
Hydrophobic surface: 360.072	Hydrophilic surface: 181.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.