MMsINC Database Search


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MMsINC code: MMs00328721

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC)-c1ccccc1C

InChI:

InChI=1/C13H15N3O2/c1-9-5-3-4-6-10(9)13-15-12(18-16-13)8-7-11(17)14-2/h3-6H,7-8H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7995 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.74717	SlogP: 1.72359	Reactive groups: 0

Topological Properties
Globularity: 0.0358305	Sterimol/B1: 1.969	Sterimol/B2: 2.72041	Sterimol/B3: 3.57509
Sterimol/B4: 6.78766	Sterimol/L: 16.3962

Surface and Volume Properties
Accessible surface: 493.152	Positive charged surface: 333.191	Negative charged surface: 159.961	Volume: 236
Hydrophobic surface: 402.087	Hydrophilic surface: 91.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.