MMsINC Database Search


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MMsINC code: MMs02505453

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C1N(Cc2ccccc2)/C(/NC1C(CCC)C(OC)=O)=N/C#N

InChI:

InChI=1/C17H20N4O3/c1-3-7-13(16(23)24-2)14-15(22)21(17(20-14)19-11-18)10-12-8-5-4-6-9-12/h4-6,8-9,13-14H,3,7,10H2,1-2H3,(H,19,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1243 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.85279	SlogP: 1.67978	Reactive groups: 0

Topological Properties
Globularity: 0.0704521	Sterimol/B1: 2.80054	Sterimol/B2: 3.00726	Sterimol/B3: 4.66874
Sterimol/B4: 6.92623	Sterimol/L: 15.9067

Surface and Volume Properties
Accessible surface: 572.333	Positive charged surface: 386.685	Negative charged surface: 185.648	Volume: 312.625
Hydrophobic surface: 394.532	Hydrophilic surface: 177.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.