MMsINC Database Search


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MMsINC code: MMs00288458

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1n(cc(C#N)c1-c1ccc(cc1)C)CCC#N

InChI:

InChI=1/C14H12N4/c1-11-3-5-12(6-4-11)14-13(9-16)10-18(17-14)8-2-7-15/h3-6,10H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3403 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.19425	SlogP: 2.91029	Reactive groups: 0

Topological Properties
Globularity: 0.0450153	Sterimol/B1: 2.96723	Sterimol/B2: 3.04496	Sterimol/B3: 3.20753
Sterimol/B4: 6.88916	Sterimol/L: 15.7505

Surface and Volume Properties
Accessible surface: 491.814	Positive charged surface: 283.92	Negative charged surface: 207.894	Volume: 240.5
Hydrophobic surface: 310.158	Hydrophilic surface: 181.656

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.