MMsINC Database Search


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MMsINC code: MMs01078475

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C1N(c2c(cccc2)C1=C(C#N)C#N)Cc1cc(ccc1C)C

InChI:

InChI=1/C20H15N3O/c1-13-7-8-14(2)15(9-13)12-23-18-6-4-3-5-17(18)19(20(23)24)16(10-21)11-22/h3-9H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5277 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.59886	SlogP: 3.91741	Reactive groups: 0

Topological Properties
Globularity: 0.123589	Sterimol/B1: 2.8828	Sterimol/B2: 3.95691	Sterimol/B3: 4.6334
Sterimol/B4: 7.86308	Sterimol/L: 14.2353

Surface and Volume Properties
Accessible surface: 538.377	Positive charged surface: 284.094	Negative charged surface: 254.283	Volume: 310.25
Hydrophobic surface: 380.5	Hydrophilic surface: 157.877

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.