MMsINC Database Search


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MMsINC code: MMs01063034

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1C)C(=O)NCC=C

InChI:

InChI=1/C13H15N3O2/c1-3-6-14-13(18)9-4-5-10-11(7-9)16-12(17)8(2)15-10/h3-5,7-8,15H,1,6H2,2H3,(H,14,18)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8597 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.50184	SlogP: 1.3549	Reactive groups: 0

Topological Properties
Globularity: 0.0406871	Sterimol/B1: 1.98631	Sterimol/B2: 3.33681	Sterimol/B3: 4.02301
Sterimol/B4: 4.56557	Sterimol/L: 15.3889

Surface and Volume Properties
Accessible surface: 477.189	Positive charged surface: 294.225	Negative charged surface: 182.964	Volume: 236.5
Hydrophobic surface: 262.03	Hydrophilic surface: 215.159

Pharmacophoric Properties
Hydrogen bond donors: 3	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.