MMsINC Database Search


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MMsINC code: MMs02583041

Type: Neutral
Formula: C₁₀H₁₀N-

SMILES:

N1(c2c(C=C[CH-]1)cccc2)C

InChI:

InChI=1/C10H10N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8813 kcal/mol

Physical Properties
Molecular Weight: 144.197 g/mol	logS: -1.92205	SlogP: 2.31139	Reactive groups: 0

Topological Properties
Globularity: 0.103679	Sterimol/B1: 2.17256	Sterimol/B2: 2.52455	Sterimol/B3: 3.78061
Sterimol/B4: 5.59831	Sterimol/L: 9.76298

Surface and Volume Properties
Accessible surface: 333.223	Positive charged surface: 194.711	Negative charged surface: 138.513	Volume: 157.375
Hydrophobic surface: 291.943	Hydrophilic surface: 41.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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.