MMsINC Database Search


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MMsINC code: MMs03926319

Type: Neutral
Formula: C₅H₁₀N₂O

SMILES:

O=C1NCCNC1C

InChI:

InChI=1/C5H10N2O/c1-4-5(8)7-3-2-6-4/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9224 kcal/mol

Physical Properties
Molecular Weight: 114.148 g/mol	logS: -0.0061	SlogP: -0.9057	Reactive groups: 0

Topological Properties
Globularity: 0.179589	Sterimol/B1: 2.60507	Sterimol/B2: 3.21506	Sterimol/B3: 3.22825
Sterimol/B4: 4.10841	Sterimol/L: 8.76389

Surface and Volume Properties
Accessible surface: 285.205	Positive charged surface: 223.606	Negative charged surface: 61.5994	Volume: 114.875
Hydrophobic surface: 173.004	Hydrophilic surface: 112.201

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