MMsINC Database Search


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MMsINC code: MMs00080486

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4358 kcal/mol

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

Topological Properties
Globularity: 0.0817067	Sterimol/B1: 2.44103	Sterimol/B2: 3.84254	Sterimol/B3: 5.05697
Sterimol/B4: 5.8211	Sterimol/L: 14.6054

Surface and Volume Properties
Accessible surface: 480.662	Positive charged surface: 310.27	Negative charged surface: 165.76	Volume: 252.5
Hydrophobic surface: 301.291	Hydrophilic surface: 179.371

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

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Ions/Tautomers related molecules

MMs00080487
ASINEX-ZINC00132670