MMsINC Database Search


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MMsINC code: MMs03451415

Type: Neutral
Formula: C₈H₁₂N₄

SMILES:

N(N=C(N)N)Cc1ccccc1

InChI:

InChI=1/C8H12N4/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H4,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.535 kcal/mol

Physical Properties
Molecular Weight: 164.212 g/mol	logS: -1.37627	SlogP: 0.231	Reactive groups: 0

Topological Properties
Globularity: 0.116192	Sterimol/B1: 2.8374	Sterimol/B2: 3.61526	Sterimol/B3: 3.64227
Sterimol/B4: 4.09264	Sterimol/L: 12.9367

Surface and Volume Properties
Accessible surface: 388.97	Positive charged surface: 258.64	Negative charged surface: 130.33	Volume: 169.5
Hydrophobic surface: 223.203	Hydrophilic surface: 165.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.