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MMsINC code: MMs03732521

Type: Neutral
Formula: C₇H₁₇N₃O

SMILES:

O=C(NCCN(C)C)C(N)C

InChI:

InChI=1/C7H17N3O/c1-6(8)7(11)9-4-5-10(2)3/h6H,4-5,8H2,1-3H3,(H,9,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2049 kcal/mol

Physical Properties
Molecular Weight: 159.233 g/mol	logS: 0.32043	SlogP: -0.9886	Reactive groups: 0

Topological Properties
Globularity: 0.0807718	Sterimol/B1: 2.22144	Sterimol/B2: 2.35963	Sterimol/B3: 3.95331
Sterimol/B4: 4.51218	Sterimol/L: 13.0165

Surface and Volume Properties
Accessible surface: 391.47	Positive charged surface: 331.098	Negative charged surface: 60.3719	Volume: 174.75
Hydrophobic surface: 268.065	Hydrophilic surface: 123.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03732522
PUBCHEM-ZINC06442561