MMsINC Database Search


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MMsINC code: MMs00501590

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1c(C)c([nH]c1C)C#N

InChI:

InChI=1/C17H18N4O3/c1-5-23-17(22)14-10(4)24-16(20)11(6-18)15(14)13-8(2)12(7-19)21-9(13)3/h15,21H,5,20H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.183 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.23466	SlogP: 2.14801	Reactive groups: 0

Topological Properties
Globularity: 0.30762	Sterimol/B1: 4.04189	Sterimol/B2: 4.53898	Sterimol/B3: 5.32573
Sterimol/B4: 7.96898	Sterimol/L: 13.3478

Surface and Volume Properties
Accessible surface: 556.272	Positive charged surface: 326.654	Negative charged surface: 229.618	Volume: 306.25
Hydrophobic surface: 289.726	Hydrophilic surface: 266.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.