MMsINC Database Search


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MMsINC code: MMs02252849

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1c2c(ccc1)c(NC)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6157 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -1.76988	SlogP: 2.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0132312	Sterimol/B1: 2.37295	Sterimol/B2: 2.37715	Sterimol/B3: 3.01214
Sterimol/B4: 5.80339	Sterimol/L: 10.9401

Surface and Volume Properties
Accessible surface: 351.568	Positive charged surface: 242.57	Negative charged surface: 103.463	Volume: 164.75
Hydrophobic surface: 315.529	Hydrophilic surface: 36.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.