MMsINC Database Search


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MMsINC code: MMs01078465

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C1N(c2c(cccc2)C1=C(C#N)C#N)Cc1ccc(cc1)C

InChI:

InChI=1/C19H13N3O/c1-13-6-8-14(9-7-13)12-22-17-5-3-2-4-16(17)18(19(22)23)15(10-20)11-21/h2-9H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1992 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.12494	SlogP: 3.60899	Reactive groups: 0

Topological Properties
Globularity: 0.136442	Sterimol/B1: 2.42677	Sterimol/B2: 5.60726	Sterimol/B3: 5.61726
Sterimol/B4: 6.53431	Sterimol/L: 14.8038

Surface and Volume Properties
Accessible surface: 535.538	Positive charged surface: 275.628	Negative charged surface: 259.91	Volume: 295.375
Hydrophobic surface: 366.333	Hydrophilic surface: 169.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.