MMsINC Database Search


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MMsINC code: MMs02543367

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(C(=O)C(N)Cc1cccnc1)C

InChI:

InChI=1/C9H12N2O2/c1-13-9(12)8(10)5-7-3-2-4-11-6-7/h2-4,6,8H,5,10H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9232 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.2613	SlogP: 0.12437	Reactive groups: 0

Topological Properties
Globularity: 0.0662098	Sterimol/B1: 2.7706	Sterimol/B2: 2.99159	Sterimol/B3: 3.06143
Sterimol/B4: 4.63565	Sterimol/L: 12.9931

Surface and Volume Properties
Accessible surface: 389.999	Positive charged surface: 296.355	Negative charged surface: 93.644	Volume: 177.125
Hydrophobic surface: 292.098	Hydrophilic surface: 97.901

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.