MMsINC Database Search


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MMsINC code: MMs01277922

Type: Neutral
Formula: C₁₃H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C)C1N(CCC1)C(=O)N

InChI:

InChI=1/C13H17N3O2/c1-9-4-6-10(7-5-9)15-12(17)11-3-2-8-16(11)13(14)18/h4-7,11H,2-3,8H2,1H3,(H2,14,18)(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9141 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -2.62706	SlogP: 1.47662	Reactive groups: 0

Topological Properties
Globularity: 0.0726843	Sterimol/B1: 3.03277	Sterimol/B2: 3.86939	Sterimol/B3: 4.37749
Sterimol/B4: 4.74815	Sterimol/L: 14.4265

Surface and Volume Properties
Accessible surface: 488.634	Positive charged surface: 331.071	Negative charged surface: 157.562	Volume: 241
Hydrophobic surface: 371.232	Hydrophilic surface: 117.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.