MMsINC Database Search


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MMsINC code: MMs02184202

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1ccccc1\N=C(\N1CCCCC1)/C#N

InChI:

InChI=1/C12H14N4/c13-10-12(16-8-4-1-5-9-16)15-11-6-2-3-7-14-11/h2-3,6-7H,1,4-5,8-9H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5179 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -1.76039	SlogP: 2.12108	Reactive groups: 0

Topological Properties
Globularity: 0.0417023	Sterimol/B1: 2.77226	Sterimol/B2: 2.89339	Sterimol/B3: 3.18833
Sterimol/B4: 5.91113	Sterimol/L: 13.6674

Surface and Volume Properties
Accessible surface: 435.607	Positive charged surface: 311.657	Negative charged surface: 123.949	Volume: 219.25
Hydrophobic surface: 349.62	Hydrophilic surface: 85.987

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.