MMsINC Database Search


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MMsINC code: MMs00020283

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)Cc1ccncc1)CC

InChI:

InChI=1/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8121 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -0.89715	SlogP: 1.18717	Reactive groups: 1

Topological Properties
Globularity: 0.0753892	Sterimol/B1: 2.80745	Sterimol/B2: 3.27255	Sterimol/B3: 3.62239
Sterimol/B4: 3.62288	Sterimol/L: 12.6579

Surface and Volume Properties
Accessible surface: 382.574	Positive charged surface: 288.762	Negative charged surface: 93.8118	Volume: 167.875
Hydrophobic surface: 307.055	Hydrophilic surface: 75.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.