MMsINC Database Search


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MMsINC code: MMs03762236

Type: Neutral
Formula: C₃H₈N₂O-2

SMILES:

OC([NH-])C([NH-])C

InChI:

InChI=1/C3H8N2O/c1-2(4)3(5)6/h2-6H,1H3/q-2/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1233 kcal/mol

Physical Properties
Molecular Weight: 88.11 g/mol	logS: 0.97256	SlogP: -0.7409	Reactive groups: 0

Topological Properties
Globularity: 0.305546	Sterimol/B1: 2.66264	Sterimol/B2: 3.08869	Sterimol/B3: 3.52117
Sterimol/B4: 3.55321	Sterimol/L: 8.16647

Surface and Volume Properties
Accessible surface: 251.523	Positive charged surface: 156.65	Negative charged surface: 94.8736	Volume: 90.5
Hydrophobic surface: 92.3971	Hydrophilic surface: 159.1259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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.