MMsINC Database Search


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MMsINC code: MMs00052419

Type: Neutral
Formula: C₉H₁₂N₂

SMILES:

NN1c2c(CC1C)cccc2

InChI:

InChI=1/C9H12N2/c1-7-6-8-4-2-3-5-9(8)11(7)10/h2-5,7H,6,10H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.517 kcal/mol

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -1.67235	SlogP: 1.31127	Reactive groups: 0

Topological Properties
Globularity: 0.0768129	Sterimol/B1: 2.76904	Sterimol/B2: 3.17858	Sterimol/B3: 3.65681
Sterimol/B4: 4.09857	Sterimol/L: 10.5226

Surface and Volume Properties
Accessible surface: 340.535	Positive charged surface: 227.782	Negative charged surface: 112.754	Volume: 156.75
Hydrophobic surface: 267.506	Hydrophilic surface: 73.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.