MMsINC Database Search


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MMsINC code: MMs00080488

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

OC(=O)C(Nc1ncnc2c1cccc2)C(CC)C

InChI:

InChI=1/C14H17N3O2/c1-3-9(2)12(14(18)19)17-13-10-6-4-5-7-11(10)15-8-16-13/h4-9,12H,3H2,1-2H3,(H,18,19)(H,15,16,17)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5797 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.48395	SlogP: 2.541	Reactive groups: 0

Topological Properties
Globularity: 0.0771773	Sterimol/B1: 2.47817	Sterimol/B2: 3.84336	Sterimol/B3: 4.95878
Sterimol/B4: 5.82125	Sterimol/L: 14.6411

Surface and Volume Properties
Accessible surface: 484.537	Positive charged surface: 310.787	Negative charged surface: 168.853	Volume: 253
Hydrophobic surface: 304.988	Hydrophilic surface: 179.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00080489
ASINEX-ZINC00132673