MMsINC Database Search


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MMsINC code: MMs03762342

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)=23.4419 kcal/mol

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

Topological Properties
Globularity: 0.227026	Sterimol/B1: 2.61065	Sterimol/B2: 3.05058	Sterimol/B3: 3.17139
Sterimol/B4: 4.19767	Sterimol/L: 8.09133

Surface and Volume Properties
Accessible surface: 253.726	Positive charged surface: 159.336	Negative charged surface: 94.39	Volume: 90.375
Hydrophobic surface: 84.9097	Hydrophilic surface: 168.8163

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.