MMsINC Database Search


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MMsINC code: MMs03202801

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

N=C1c2c(cccc2)C(=N)C1C

InChI:

InChI=1/C10H10N2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6,11-12H,1H3/b11-9-,12-10+/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3531 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.62875	SlogP: 2.07204	Reactive groups: 0

Topological Properties
Globularity: 0.0636813	Sterimol/B1: 2.44557	Sterimol/B2: 3.58274	Sterimol/B3: 4.28498
Sterimol/B4: 4.44896	Sterimol/L: 10.3698

Surface and Volume Properties
Accessible surface: 345.95	Positive charged surface: 205.903	Negative charged surface: 140.046	Volume: 163
Hydrophobic surface: 224.048	Hydrophilic surface: 121.902

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