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MMsINC code: MMs02373043

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

OC(=O)C(N)Cc1c2cc(ccc2[nH]c1C)CN

InChI:

InChI=1/C13H17N3O2/c1-7-9(5-11(15)13(17)18)10-4-8(6-14)2-3-12(10)16-7/h2-4,11,16H,5-6,14-15H2,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1943 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -1.37532	SlogP: 1.15579	Reactive groups: 0

Topological Properties
Globularity: 0.0634831	Sterimol/B1: 2.50737	Sterimol/B2: 2.87743	Sterimol/B3: 3.15893
Sterimol/B4: 7.60642	Sterimol/L: 12.7064

Surface and Volume Properties
Accessible surface: 471.16	Positive charged surface: 312.341	Negative charged surface: 155.772	Volume: 241
Hydrophobic surface: 241.556	Hydrophilic surface: 229.604

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02373044
NCID-ZINC01859282