MMsINC Database Search


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MMsINC code: MMs00503970

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H15N3O2/c1-11-14(12-6-2-4-8-15(12)19-11)10-18-20-17(22)13-7-3-5-9-16(13)21/h2-10,19,21H,1H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2222 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.77949	SlogP: 2.94582	Reactive groups: 0

Topological Properties
Globularity: 0.00316838	Sterimol/B1: 2.21068	Sterimol/B2: 2.36211	Sterimol/B3: 2.51826
Sterimol/B4: 7.38934	Sterimol/L: 17.5955

Surface and Volume Properties
Accessible surface: 543.926	Positive charged surface: 315.991	Negative charged surface: 222.12	Volume: 280.375
Hydrophobic surface: 409.771	Hydrophilic surface: 134.155

Pharmacophoric Properties
Hydrogen bond donors: 3	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.