MMsINC Database Search


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MMsINC code: MMs03756298

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NC(C)c1ccccc1)\C(=C\c1cccnc1)\C#N

InChI:

InChI=1/C17H15N3O/c1-13(15-7-3-2-4-8-15)20-17(21)16(11-18)10-14-6-5-9-19-12-14/h2-10,12-13H,1H3,(H,20,21)/b16-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5178 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.26076	SlogP: 2.96148	Reactive groups: 0

Topological Properties
Globularity: 0.07835	Sterimol/B1: 2.25454	Sterimol/B2: 2.78942	Sterimol/B3: 4.91396
Sterimol/B4: 7.40319	Sterimol/L: 15.5531

Surface and Volume Properties
Accessible surface: 521.826	Positive charged surface: 307.368	Negative charged surface: 214.458	Volume: 278.5
Hydrophobic surface: 398.62	Hydrophilic surface: 123.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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.