MMsINC Database Search


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MMsINC code: MMs02692760

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

OC(\C=C\c1cccnc1)C

InChI:

InChI=1/C9H11NO/c1-8(11)4-5-9-3-2-6-10-7-9/h2-8,11H,1H3/b5-4+/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6545 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -0.73079	SlogP: 1.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0587715	Sterimol/B1: 2.43277	Sterimol/B2: 3.15996	Sterimol/B3: 3.94966
Sterimol/B4: 4.17566	Sterimol/L: 12.1541

Surface and Volume Properties
Accessible surface: 360.161	Positive charged surface: 246.971	Negative charged surface: 113.19	Volume: 160
Hydrophobic surface: 266.852	Hydrophilic surface: 93.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.