MMsINC Database Search


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MMsINC code: MMs01674063

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

o1c2c(ncnc2N(CCC#N)C)c2c1cccc2

InChI:

InChI=1/C14H12N4O/c1-18(8-4-7-15)14-13-12(16-9-17-14)10-5-2-3-6-11(10)19-13/h2-3,5-6,9H,4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6571 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -4.04651	SlogP: 2.72588	Reactive groups: 0

Topological Properties
Globularity: 0.0275341	Sterimol/B1: 2.46467	Sterimol/B2: 2.8619	Sterimol/B3: 3.84867
Sterimol/B4: 6.71277	Sterimol/L: 16.1697

Surface and Volume Properties
Accessible surface: 481.875	Positive charged surface: 325.347	Negative charged surface: 149.719	Volume: 241.75
Hydrophobic surface: 323.76	Hydrophilic surface: 158.115

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.