MMsINC Database Search


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MMsINC code: MMs02344101

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)c1cccnc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2006 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.03745	SlogP: 1.6484	Reactive groups: 0

Topological Properties
Globularity: 0.0189755	Sterimol/B1: 2.37549	Sterimol/B2: 2.37704	Sterimol/B3: 3.51044
Sterimol/B4: 3.68484	Sterimol/L: 13.426

Surface and Volume Properties
Accessible surface: 384.377	Positive charged surface: 277.276	Negative charged surface: 107.101	Volume: 168.75
Hydrophobic surface: 306.346	Hydrophilic surface: 78.031

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.