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MMsINC code: MMs03144965

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

OC(=O)C(Nc1ncnc(c1)-c1ccccc1)CC

InChI:

InChI=1/C14H15N3O2/c1-2-11(14(18)19)17-13-8-12(15-9-16-13)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,18,19)(H,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0818 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.31546	SlogP: 2.4187	Reactive groups: 0

Topological Properties
Globularity: 0.1042	Sterimol/B1: 2.14139	Sterimol/B2: 4.5034	Sterimol/B3: 5.78457
Sterimol/B4: 6.01303	Sterimol/L: 13.9595

Surface and Volume Properties
Accessible surface: 489.135	Positive charged surface: 297.716	Negative charged surface: 186.262	Volume: 248.875
Hydrophobic surface: 303.883	Hydrophilic surface: 185.252

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03144966
PUBCHEM-ZINC04646296