MMsINC Database Search


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MMsINC code: MMs00998532

Type: Neutral
Formula: C₁₂H₁₅N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NC(C)C

InChI:

InChI=1/C12H15N3O2/c1-7(2)14-12(17)8-3-4-9-10(5-8)15-11(16)6-13-9/h3-5,7,13H,6H2,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5836 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -2.33282	SlogP: 1.1888	Reactive groups: 0

Topological Properties
Globularity: 0.0408198	Sterimol/B1: 2.19774	Sterimol/B2: 2.82953	Sterimol/B3: 4.30399
Sterimol/B4: 5.0264	Sterimol/L: 14.6448

Surface and Volume Properties
Accessible surface: 455.829	Positive charged surface: 304.096	Negative charged surface: 151.733	Volume: 222
Hydrophobic surface: 269.29	Hydrophilic surface: 186.539

Pharmacophoric Properties
Hydrogen bond donors: 3	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.