MMsINC Database Search


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MMsINC code: MMs03404720

Type: Neutral
Formula: C₆H₁₅N₃O₂-2

SMILES:

OC(C[N-]CC(O)CN)C[NH-]

InChI:

InChI=1/C6H15N3O2/c7-1-5(10)3-9-4-6(11)2-8/h5-7,10-11H,1-4,8H2/q-2/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6176 kcal/mol

Physical Properties
Molecular Weight: 161.205 g/mol	logS: 1.6161	SlogP: -1.6765	Reactive groups: 0

Topological Properties
Globularity: 0.0556168	Sterimol/B1: 2.55521	Sterimol/B2: 2.57815	Sterimol/B3: 3.30562
Sterimol/B4: 3.847	Sterimol/L: 14.0887

Surface and Volume Properties
Accessible surface: 392.162	Positive charged surface: 289.392	Negative charged surface: 102.77	Volume: 161.625
Hydrophobic surface: 173.206	Hydrophilic surface: 218.956

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.