MMsINC Database Search


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MMsINC code: MMs03296227

Type: Neutral
Formula: C₁₂H₁₆N₄

SMILES:

n1ccccc1/C(=N\N=C1CCCCC1)/N

InChI:

InChI=1/C12H16N4/c13-12(11-8-4-5-9-14-11)16-15-10-6-2-1-3-7-10/h4-5,8-9H,1-3,6-7H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9805 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -1.99603	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.0317165	Sterimol/B1: 2.56002	Sterimol/B2: 2.98307	Sterimol/B3: 3.09519
Sterimol/B4: 6.11784	Sterimol/L: 14.3084

Surface and Volume Properties
Accessible surface: 459.649	Positive charged surface: 333.189	Negative charged surface: 126.461	Volume: 222
Hydrophobic surface: 365.576	Hydrophilic surface: 94.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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.