MMsINC Database Search


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MMsINC code: MMs03014814

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(NNC(=C)c1ncccc1)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C18H19N5O/c1-4-23-13(3)20-16-11-14(8-9-17(16)23)18(24)22-21-12(2)15-7-5-6-10-19-15/h5-11,21H,2,4H2,1,3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9864 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.08597	SlogP: 2.93132	Reactive groups: 1

Topological Properties
Globularity: 0.00966048	Sterimol/B1: 2.06147	Sterimol/B2: 2.37616	Sterimol/B3: 3.62229
Sterimol/B4: 6.04626	Sterimol/L: 19.3203

Surface and Volume Properties
Accessible surface: 592.34	Positive charged surface: 354.579	Negative charged surface: 237.761	Volume: 317.125
Hydrophobic surface: 435.109	Hydrophilic surface: 157.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.