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MMsINC code: MMs01606331

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C19H17N5O/c1-12-17(13(2)24(23-12)14-8-4-3-5-9-14)18(25)22-19-20-15-10-6-7-11-16(15)21-19/h3-11H,1-2H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.487 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.157	SlogP: 3.61774	Reactive groups: 0

Topological Properties
Globularity: 0.0547347	Sterimol/B1: 2.19195	Sterimol/B2: 3.07038	Sterimol/B3: 4.81051
Sterimol/B4: 7.47268	Sterimol/L: 18.8618

Surface and Volume Properties
Accessible surface: 598.715	Positive charged surface: 331.153	Negative charged surface: 267.561	Volume: 318.375
Hydrophobic surface: 492.99	Hydrophilic surface: 105.725

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.