MMsINC Database Search


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MMsINC code: MMs01370907

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C(C(=O)NC(=O)N)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C17H15N3O3/c1-11(16(21)20-17(19)22)23-15-8-6-14(7-9-15)13-4-2-12(10-18)3-5-13/h2-9,11H,1H3,(H3,19,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7542 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -5.04687	SlogP: 2.18748	Reactive groups: 0

Topological Properties
Globularity: 0.0280292	Sterimol/B1: 2.18198	Sterimol/B2: 3.54678	Sterimol/B3: 4.67117
Sterimol/B4: 4.99537	Sterimol/L: 20.2424

Surface and Volume Properties
Accessible surface: 567.165	Positive charged surface: 301.943	Negative charged surface: 253.291	Volume: 287.875
Hydrophobic surface: 303.65	Hydrophilic surface: 263.515

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