MMsINC Database Search


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MMsINC code: MMs00048857

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)CCC(=O)NN

InChI:

InChI=1/C9H12N2O2/c10-11-9(13)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12H,3,6,10H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6191 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.19837	SlogP: 0.31467	Reactive groups: 0

Topological Properties
Globularity: 0.0605142	Sterimol/B1: 2.43956	Sterimol/B2: 2.95867	Sterimol/B3: 3.12222
Sterimol/B4: 4.81877	Sterimol/L: 13.9902

Surface and Volume Properties
Accessible surface: 393.165	Positive charged surface: 253.948	Negative charged surface: 139.217	Volume: 174.875
Hydrophobic surface: 207.151	Hydrophilic surface: 186.014

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.