MMsINC Database Search


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MMsINC code: MMs00138354

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1cc(ccc1)-c1n2N=C(c3c(-c2nn1)cccc3)C)CC

InChI:

InChI=1/C19H17N5O/c1-3-17(25)20-14-8-6-7-13(11-14)18-21-22-19-16-10-5-4-9-15(16)12(2)23-24(18)19/h4-11H,3H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2929 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -6.32773	SlogP: 3.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0211511	Sterimol/B1: 2.53091	Sterimol/B2: 2.75058	Sterimol/B3: 3.55016
Sterimol/B4: 7.72683	Sterimol/L: 17.8461

Surface and Volume Properties
Accessible surface: 591.331	Positive charged surface: 354.26	Negative charged surface: 237.071	Volume: 319.125
Hydrophobic surface: 473.49	Hydrophilic surface: 117.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.