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MMsINC code: MMs02178653

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)\C=C\c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H15N3O/c1-12(21)18-14-6-4-5-13(11-14)9-10-17-19-15-7-2-3-8-16(15)20-17/h2-11H,1H3,(H,18,21)(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1904 kcal/mol

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

Topological Properties
Globularity: 0.00482288	Sterimol/B1: 2.4209	Sterimol/B2: 2.54915	Sterimol/B3: 2.60069
Sterimol/B4: 7.78642	Sterimol/L: 17.7383

Surface and Volume Properties
Accessible surface: 541.923	Positive charged surface: 310.782	Negative charged surface: 231.141	Volume: 274.125
Hydrophobic surface: 446.112	Hydrophilic surface: 95.811

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.