MMsINC Database Search


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MMsINC code: MMs02921648

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O(C(=O)N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C11H15N3O2/c1-16-11(15)14-8-6-13(7-9-14)10-4-2-3-5-12-10/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5587 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -0.65765	SlogP: 0.97	Reactive groups: 0

Topological Properties
Globularity: 0.0684662	Sterimol/B1: 2.36017	Sterimol/B2: 3.00101	Sterimol/B3: 4.2874
Sterimol/B4: 4.47315	Sterimol/L: 14.5512

Surface and Volume Properties
Accessible surface: 443.812	Positive charged surface: 360.345	Negative charged surface: 83.4675	Volume: 215.125
Hydrophobic surface: 383.424	Hydrophilic surface: 60.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.