MMsINC Database Search


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MMsINC code: MMs02383710

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

N(C)c1ccc(NC)cc1

InChI:

InChI=1/C8H12N2/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0999 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -0.9778	SlogP: 1.77	Reactive groups: 0

Topological Properties
Globularity: 0.020069	Sterimol/B1: 2.35374	Sterimol/B2: 2.37532	Sterimol/B3: 2.37611
Sterimol/B4: 4.89213	Sterimol/L: 12.1476

Surface and Volume Properties
Accessible surface: 346.487	Positive charged surface: 274.014	Negative charged surface: 72.473	Volume: 152.125
Hydrophobic surface: 299.106	Hydrophilic surface: 47.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.