MMsINC Database Search


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MMsINC code: MMs01973271

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O(C(=O)C(N)CCc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C12H15N3O2/c1-17-12(16)8(13)6-7-11-14-9-4-2-3-5-10(9)15-11/h2-5,8H,6-7,13H2,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2757 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -1.97273	SlogP: 0.99577	Reactive groups: 0

Topological Properties
Globularity: 0.0930558	Sterimol/B1: 2.15555	Sterimol/B2: 3.03155	Sterimol/B3: 4.50275
Sterimol/B4: 5.99789	Sterimol/L: 15.2786

Surface and Volume Properties
Accessible surface: 473.841	Positive charged surface: 332.127	Negative charged surface: 141.714	Volume: 226.5
Hydrophobic surface: 342.561	Hydrophilic surface: 131.28

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