MMsINC Database Search


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MMsINC code: MMs02178650

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccccc1\C=C\c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H15N3O/c1-12(21)18-14-7-3-2-6-13(14)10-11-17-19-15-8-4-5-9-16(15)20-17/h2-11H,1H3,(H,18,21)(H,19,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.881 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.09313	SlogP: 3.6917	Reactive groups: 0

Topological Properties
Globularity: 0.00658634	Sterimol/B1: 2.03402	Sterimol/B2: 2.37008	Sterimol/B3: 2.5062
Sterimol/B4: 9.00246	Sterimol/L: 15.8428

Surface and Volume Properties
Accessible surface: 530.301	Positive charged surface: 300.561	Negative charged surface: 229.74	Volume: 275
Hydrophobic surface: 446.735	Hydrophilic surface: 83.566

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.