MMsINC Database Search


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MMsINC code: MMs01559512

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

InChI=1/C19H17N5O/c1-12-7-3-4-8-14(12)18(25)22-17-11-13(2)23-24(17)19-20-15-9-5-6-10-16(15)21-19/h3-11H,1-2H3,(H,20,21)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.656 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.62879	SlogP: 3.61774	Reactive groups: 0

Topological Properties
Globularity: 0.00647037	Sterimol/B1: 2.08418	Sterimol/B2: 2.73377	Sterimol/B3: 6.11054
Sterimol/B4: 6.88162	Sterimol/L: 15.7112

Surface and Volume Properties
Accessible surface: 587.195	Positive charged surface: 336.998	Negative charged surface: 250.196	Volume: 318.625
Hydrophobic surface: 520.633	Hydrophilic surface: 66.562

Pharmacophoric Properties
Hydrogen bond donors: 3	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.