MMsINC Database Search


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MMsINC code: MMs00096027

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C17H15N3O2/c1-12-6-2-4-8-14(12)19-16(21)10-20-11-18-15-9-5-3-7-13(15)17(20)22/h2-9,11H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0768 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.13864	SlogP: 2.74932	Reactive groups: 0

Topological Properties
Globularity: 0.0595065	Sterimol/B1: 2.47668	Sterimol/B2: 3.66555	Sterimol/B3: 3.89849
Sterimol/B4: 6.58361	Sterimol/L: 16.3849

Surface and Volume Properties
Accessible surface: 530.201	Positive charged surface: 317.743	Negative charged surface: 212.458	Volume: 279.5
Hydrophobic surface: 432.295	Hydrophilic surface: 97.906

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.