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MMsINC code: MMs00570293

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(NCC=C)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N3O2/c1-3-8-17-16(21)15(19-11(2)20)9-12-10-18-14-7-5-4-6-13(12)14/h3-7,10,15,18H,1,8-9H2,2H3,(H,17,21)(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0673 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.55854	SlogP: 1.51727	Reactive groups: 0

Topological Properties
Globularity: 0.0594683	Sterimol/B1: 2.2635	Sterimol/B2: 2.41775	Sterimol/B3: 3.81653
Sterimol/B4: 10.1516	Sterimol/L: 14.9297

Surface and Volume Properties
Accessible surface: 543.917	Positive charged surface: 333.319	Negative charged surface: 206.848	Volume: 286.625
Hydrophobic surface: 375.283	Hydrophilic surface: 168.634

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.