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NCID-ZINC01667851

MMsINC code: MMs02303973

Type: Tautomer
Formula: C₉H₁₁N

SMILES:

N1C(C1C)c1ccccc1

InChI:

InChI=1/C9H11N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9825 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.60143	SlogP: 1.8149	Reactive groups: 1

Topological Properties
Globularity: 0.213727	Sterimol/B1: 2.07272	Sterimol/B2: 3.57682	Sterimol/B3: 3.9988
Sterimol/B4: 4.60629	Sterimol/L: 9.96567

Surface and Volume Properties
Accessible surface: 327.589	Positive charged surface: 195.736	Negative charged surface: 131.853	Volume: 149
Hydrophobic surface: 297.24	Hydrophilic surface: 30.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02303972
NCID-ZINC01667851