MMsINC Database Search


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MMsINC code: MMs00287380

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1ccc(cc1)\C=N\CC\N=C\c1ccncc1

InChI:

InChI=1/C14H14N4/c1-5-15-6-2-13(1)11-17-9-10-18-12-14-3-7-16-8-4-14/h1-8,11-12H,9-10H2/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.956 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -0.8647	SlogP: 2.0146	Reactive groups: 0

Topological Properties
Globularity: 0.0308156	Sterimol/B1: 2.21087	Sterimol/B2: 2.34418	Sterimol/B3: 3.38444
Sterimol/B4: 4.52509	Sterimol/L: 17.0942

Surface and Volume Properties
Accessible surface: 511.401	Positive charged surface: 404.846	Negative charged surface: 106.555	Volume: 246.5
Hydrophobic surface: 442.401	Hydrophilic surface: 69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.