MMsINC Database Search


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MMsINC code: MMs00035262

Type: Neutral
Formula: C₈H₁₃N₃O₂

SMILES:

O=C1N(CC(=O)N2C1CNCC2)C

InChI:

InChI=1/C8H13N3O2/c1-10-5-7(12)11-3-2-9-4-6(11)8(10)13/h6,9H,2-5H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2022 kcal/mol

Physical Properties
Molecular Weight: 183.211 g/mol	logS: 0.21168	SlogP: -1.7412	Reactive groups: 0

Topological Properties
Globularity: 0.121963	Sterimol/B1: 2.54693	Sterimol/B2: 3.35121	Sterimol/B3: 3.76833
Sterimol/B4: 5.17762	Sterimol/L: 10.8109

Surface and Volume Properties
Accessible surface: 358.985	Positive charged surface: 297.684	Negative charged surface: 61.3008	Volume: 171.25
Hydrophobic surface: 246.337	Hydrophilic surface: 112.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.