MMsINC Database Search


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MMsINC code: MMs00796976

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(NCc1ccccc1)c1c2nc3c(nc2n(C)c1N)cccc3

InChI:

InChI=1/C19H17N5O/c1-24-17(20)15(19(25)21-11-12-7-3-2-4-8-12)16-18(24)23-14-10-6-5-9-13(14)22-16/h2-10H,11,20H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8672 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.49258	SlogP: 3.2593	Reactive groups: 0

Topological Properties
Globularity: 0.0740862	Sterimol/B1: 2.39297	Sterimol/B2: 2.79599	Sterimol/B3: 5.30703
Sterimol/B4: 9.40873	Sterimol/L: 16.0533

Surface and Volume Properties
Accessible surface: 604.593	Positive charged surface: 375.011	Negative charged surface: 229.582	Volume: 318.125
Hydrophobic surface: 469.539	Hydrophilic surface: 135.054

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.