MMsINC Database Search


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MMsINC code: MMs00023161

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

O(C(=O)c1cc(N)cc(N)c1)C

InChI:

InChI=1/C8H10N2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0172 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -1.20837	SlogP: 0.6376	Reactive groups: 0

Topological Properties
Globularity: 0.0100128	Sterimol/B1: 2.37443	Sterimol/B2: 2.37556	Sterimol/B3: 4.361
Sterimol/B4: 4.6237	Sterimol/L: 11.3202

Surface and Volume Properties
Accessible surface: 366.423	Positive charged surface: 267.599	Negative charged surface: 98.8247	Volume: 157.25
Hydrophobic surface: 202.894	Hydrophilic surface: 163.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.