MMsINC Database Search


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MMsINC code: MMs01665123

Type: Neutral
Formula: C₇H₁₃N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)N)C

InChI:

InChI=1/C7H13N3O2/c1-6(11)9-2-4-10(5-3-9)7(8)12/h2-5H2,1H3,(H2,8,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.91198 kcal/mol

Physical Properties
Molecular Weight: 171.2 g/mol	logS: 0.17289	SlogP: -0.7708	Reactive groups: 0

Topological Properties
Globularity: 0.0901477	Sterimol/B1: 2.5589	Sterimol/B2: 2.88108	Sterimol/B3: 3.15669
Sterimol/B4: 4.76611	Sterimol/L: 11.4812

Surface and Volume Properties
Accessible surface: 351.069	Positive charged surface: 259.806	Negative charged surface: 91.2622	Volume: 163.25
Hydrophobic surface: 211.142	Hydrophilic surface: 139.927

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

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.