MMsINC Database Search


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MMsINC code: MMs00519159

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C1c2c(n(nc2C)-c2ncccc2)CCC1C#N

InChI:

InChI=1/C14H12N4O/c1-9-13-11(6-5-10(8-15)14(13)19)18(17-9)12-4-2-3-7-16-12/h2-4,7,10H,5-6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8217 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -1.88262	SlogP: 1.84437	Reactive groups: 0

Topological Properties
Globularity: 0.03811	Sterimol/B1: 2.32881	Sterimol/B2: 2.55346	Sterimol/B3: 3.31407
Sterimol/B4: 7.88373	Sterimol/L: 14.3666

Surface and Volume Properties
Accessible surface: 464.977	Positive charged surface: 288.009	Negative charged surface: 176.968	Volume: 240
Hydrophobic surface: 336.531	Hydrophilic surface: 128.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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.