MMsINC Database Search


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MMsINC code: MMs03700671

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(C(=O)C(N)c1ccncc1)CC

InChI:

InChI=1/C9H12N2O2/c1-2-13-9(12)8(10)7-3-5-11-6-4-7/h3-6,8H,2,10H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0759 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.52704	SlogP: 0.74	Reactive groups: 0

Topological Properties
Globularity: 0.159261	Sterimol/B1: 3.49915	Sterimol/B2: 3.56636	Sterimol/B3: 3.59786
Sterimol/B4: 5.38339	Sterimol/L: 11.4024

Surface and Volume Properties
Accessible surface: 392.14	Positive charged surface: 289.387	Negative charged surface: 102.754	Volume: 178.375
Hydrophobic surface: 268.804	Hydrophilic surface: 123.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.