MMsINC Database Search


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MMsINC code: MMs03914336

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

Oc1ccc(cc1N)CC(N)C(O)=O

InChI:

InChI=1/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0577 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.46604	SlogP: -0.07123	Reactive groups: 0

Topological Properties
Globularity: 0.0552062	Sterimol/B1: 2.61566	Sterimol/B2: 2.87329	Sterimol/B3: 3.14433
Sterimol/B4: 5.4944	Sterimol/L: 12.5308

Surface and Volume Properties
Accessible surface: 389.261	Positive charged surface: 249.19	Negative charged surface: 140.071	Volume: 181.25
Hydrophobic surface: 147.027	Hydrophilic surface: 242.234

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.