MMsINC Database Search


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MMsINC code: MMs00075724

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-16(18-10-13-6-2-1-3-7-13)11-20-12-19-15-9-5-4-8-14(15)17(20)22/h1-9,12H,10-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7599 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.92221	SlogP: 2.385	Reactive groups: 0

Topological Properties
Globularity: 0.0304071	Sterimol/B1: 3.13232	Sterimol/B2: 3.38572	Sterimol/B3: 3.76641
Sterimol/B4: 4.36092	Sterimol/L: 18.3356

Surface and Volume Properties
Accessible surface: 551.786	Positive charged surface: 328.621	Negative charged surface: 223.165	Volume: 281.25
Hydrophobic surface: 433.818	Hydrophilic surface: 117.968

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.