MMsINC Database Search


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MMsINC code: MMs02376148

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(C(=O)c1cc(ncc1N)C)CC

InChI:

InChI=1/C9H12N2O2/c1-3-13-9(12)7-4-6(2)11-5-8(7)10/h4-5H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0322 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.86995	SlogP: 1.14892	Reactive groups: 0

Topological Properties
Globularity: 0.0251391	Sterimol/B1: 2.43083	Sterimol/B2: 2.52376	Sterimol/B3: 3.50259
Sterimol/B4: 5.96565	Sterimol/L: 11.9332

Surface and Volume Properties
Accessible surface: 401.946	Positive charged surface: 297.807	Negative charged surface: 104.14	Volume: 177.625
Hydrophobic surface: 286.473	Hydrophilic surface: 115.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.