MMsINC Database Search


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MMsINC code: MMs02805471

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

O(C(=O)c1cc(N)cnc1)C

InChI:

InChI=1/C7H8N2O2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.42 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -0.22935	SlogP: 0.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0108211	Sterimol/B1: 2.37438	Sterimol/B2: 2.37572	Sterimol/B3: 3.20362
Sterimol/B4: 3.98993	Sterimol/L: 11.6807

Surface and Volume Properties
Accessible surface: 334.27	Positive charged surface: 263.551	Negative charged surface: 70.7189	Volume: 144.875
Hydrophobic surface: 217.892	Hydrophilic surface: 116.378

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.