MMsINC Database Search


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MMsINC code: MMs00103592

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1N(C)C(=O)N(C)C(NCc2ccccc2)=C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4184 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.09067	SlogP: 1.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0696026	Sterimol/B1: 2.14816	Sterimol/B2: 3.55847	Sterimol/B3: 3.82026
Sterimol/B4: 6.69066	Sterimol/L: 14.9688

Surface and Volume Properties
Accessible surface: 467.518	Positive charged surface: 318.816	Negative charged surface: 148.702	Volume: 235.75
Hydrophobic surface: 374.307	Hydrophilic surface: 93.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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.